IngredientID 27244

Nemerol

C15H21NO2

Relationship Network

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Herb: 1Ingredient: 1Meta-analysis: 3Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27244
Core Entity Id: 33467
Source Entity Count: 1
Preferred Name: Nemerol
Name En
Pubchem Id: 4058
Smiles Canonical: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
Molecular Formula: C15H21NO2
Molecular Weight: 247.3380
Inchikey: XADCESSVHJOZHK-UHFFFAOYSA-N
Inchi: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
Isomeric Smiles: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
Cas Id: 57-42-1
Ob Score: 77.4780
Mol Logp: 2.2131
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.7670
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Nemerol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Nemerol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nemerol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Nemerol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nemerol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Nemerol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-Methyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester

Role

alias

Source

TCMBank

Preferred

Name

1-Methyl-4-phenyl-piperidin-4-carbon-saeure-aethylester [German]

Role

alias

Source

TCMBank

Preferred

Name

1-Methyl-4-phenylisonipecotic acid, ethyl ester

Role

alias

Source

TCMBank

Preferred

Name

1-Methyl-4-phenylpiperidine-4-carboxylic acid ethyl ester

Role

alias

Source

TCMBank

Preferred

Name

4-Carbethoxy-1-methyl-4-phenylpiperidine

Role

alias

Source

TCMBank

Preferred

Name

4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-, ethyl ester

Role

alias

Source

TCMBank

Preferred

Name

57-42-1

Role

alias

Source

TCMBank

Preferred

Name

610593_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

C07128

Role

alias

Source

TCMBank

Preferred

Name

DEA No. 9230

Role

alias

Source

TCMBank

Preferred

Name

Demerol

Role

alias

Source

HERB_v2

Preferred

Name

Demerol

Role

alias

Source

itcmdb_public

Preferred

Name

DivK1c_000983

Role

alias

Source

TCMBank

Preferred

Name

EINECS 200-329-1

Role

alias

Source

TCMBank

Preferred

Name

Ethyl 1-methyl-4-phenylisonipecotate

Role

alias

Source

TCMBank

Preferred

Name

HSDB 3116

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000983

Role

alias

Source

TCMBank

Preferred

Name

Isonipecaine

Role

alias

Source

itcmdb_public

Preferred

Name

Isonipecaine

Role

alias

Source

HERB_v2

Preferred

Name

Isonipecaine

Role

alias

Source

TCMBank

Preferred

Name

Isonipecotic acid, 1-methyl-4-phenyl-, ethyl ester

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000983

Role

alias

Source

TCMBank

Preferred

Name

Meperidine

Role

alias

Source

TCMBank

Preferred

Name

Meperidine solution

Role

alias

Source

TCMBank

Preferred

Name

Meperidol

Role

alias

Source

HERB_v2

Preferred

Name

Meperidol

Role

alias

Source

itcmdb_public

Preferred

Name

Meperidol

Role

alias

Source

TCMBank

Preferred

Name

Methyl phenylpiperidine carbonic acid ethyl ester

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-4-phenyl-4-carbethoxypiperidine

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000983

Role

alias

Source

TCMBank

Preferred

Name

Pethanol

Role

alias

Source

HERB_v2

Preferred

Name

Pethanol

Role

alias

Source

TCMBank

Preferred

Name

Pethanol

Role

alias

Source

itcmdb_public

Preferred

Name

Pethidin

Role

alias

Source

HERB_v2

Preferred

Name

Pethidin

Role

alias

Source

TCMBank

Preferred

Name

Pethidin

Role

alias

Source

itcmdb_public

Preferred

Name

Pethidine

Role

alias

Source

HERB_v2

Preferred

Name

Pethidine

Role

alias

Source

TCMBank

Preferred

Name

Pethidine

Role

alias

Source

itcmdb_public

Preferred

Name

Pethidineter

Role

alias

Source

HERB_v2

Preferred

Name

Pethidineter

Role

alias

Source

TCMBank

Preferred

Name

Pethidineter

Role

alias

Source

itcmdb_public

Preferred

Name

Pethidinum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

Petidina [INN-Spanish]

Role

alias

Source

TCMBank

Preferred

Name

Petydyna [Polish]

Role

alias

Source

TCMBank

Preferred

Name

Phetidine

Role

alias

Source

HERB_v2

Preferred

Name

Phetidine

Role

alias

Source

TCMBank

Preferred

Name

Phetidine

Role

alias

Source

itcmdb_public

Preferred

Name

Pipersal

Role

alias

Source

TCMBank

Preferred

Name

YIsonipecotic acid, 1-methyl-4-phenyl-, ethyl ester (8CI)

Role

alias

Source

TCMBank

Preferred

Name

ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

meperidine

Role

alias

Source

HERB_v2

Preferred

Name

meperidine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1-Methyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester1-Methyl-4-phenyl-piperidin-4-carbon-saeure-aethylester [German]1-Methyl-4-phenylisonipecotic acid, ethyl ester1-Methyl-4-phenylpiperidine-4-carboxylic acid ethyl ester4-Carbethoxy-1-methyl-4-phenylpiperidine4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-, ethyl ester57-42-1610593_ALDRICHC07128DEA No. 9230DemerolDivK1c_000983EINECS 200-329-1Ethyl 1-methyl-4-phenylisonipecotateHSDB 3116IDI1_000983IsonipecaineIsonipecotic acid, 1-methyl-4-phenyl-, ethyl esterKBio1_000983MeperidineMeperidine solutionMeperidolMethyl phenylpiperidine carbonic acid ethyl esterN-Methyl-4-phenyl-4-carbethoxypiperidineNINDS_000983PethanolPethidinPethidinePethidineterPethidinum [INN-Latin]Petidina [INN-Spanish]Petydyna [Polish]PhetidinePipersalYIsonipecotic acid, 1-methyl-4-phenyl-, ethyl ester (8CI)ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

57-42-1

Herb

HBIN036536

Tcmsp

MOL009594

Sym Map

SMIT10704

Pub Chem

4058

Tcmbank

TCMBANKIN034346

Etcm Ingredient

Nemerol

Itcmdb Generated

ITX-INGREDIENT-E0EBDAFCB26C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

Mol Wt

247.338

Cas Id

57-42-1

Smiles

CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2

Mol Log P

2.2131

Version

v1,v2

In Ch Ikey

XADCESSVHJOZHK-UHFFFAOYSA-N

Ob Score

77.47877.47828577.47828519

Suppress

Num Hdonors

Drug Likeness

0.767

Num Hacceptors

Isomeric Smiles

CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2

Molecule Weight

247.37

Canonical Smiles

CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2

Herb Alias Names

meperidinePethidineIsonipecaineMeperidolPethanolPethidineterDemerolPethidinPhetidine

Molecular Weight

247.160

Molecular Weight

247.33

Molecular Formula

C15H21NO2

Molecular Formula

C15H21NO2

Molecular Formula

C15H21NO2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.804

Quantitative Estimate Of Drug Likeness（Qed）

0.767