ITCMDBv1
IngredientID 27025

N-(2,5-dimethoxyphenyl)-4-methoxybenzamide

C16H17NO4

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27025
Core Entity Id
33228
Source Entity Count
1
Preferred Name
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Name En
Pubchem Id
532276
Smiles Canonical
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Molecular Formula
C16H17NO4
Molecular Weight
287.3150
Inchikey
CFFUCEHTAUTSAT-UHFFFAOYSA-N
Inchi
InChI=1S/C16H17NO4/c1-19-12-6-4-11(5-7-12)16(18)17-14-10-13(20-2)8-9-15(14)21-3/h4-10H,1-3H3,(H,17,18)
Isomeric Smiles
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Cas Id
Ob Score
60.6970
Mol Logp
2.9647
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.9180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
N-(2,5-Dimethoxyphenyl)-4-Methoxybenzamide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-(2,5-Dimethoxyphenyl)-4-Methoxybenzamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
313366-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
313366-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BAS 00342395
Role
alias
Source
TCMBank
Preferred
No
Name
Benzamide, N-(2,5-dimethoxyphenyl)-4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzamide, N-(2,5-dimethoxyphenyl)-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzamide, N-(2,5-dimethoxyphenyl)-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CFFUCEHTAUTSAT-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CFFUCEHTAUTSAT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1213966
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1213966
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000026764
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000026764
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000026764
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2,5-Dimethoxy-phenyl)-4-methoxy-benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(2,5-Dimethoxy-phenyl)-4-methoxy-benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2,5-dimethoxyphenyl)-4-methoxy-benzamide
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_081808
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_081808
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_081808
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_488227
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_488227
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_488227
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000008675
Role
alias
Source
TCMBank
Preferred
No
Name
STK018033
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00335062
Role
alias
Source
TCMBank
Preferred
No
Name
starbld0005687
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0005687
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

313366-86-8BAS 00342395Benzamide, N-(2,5-dimethoxyphenyl)-4-methoxy-CFFUCEHTAUTSAT-UHFFFAOYSA-NCHEMBL1213966MLS000026764N-(2,5-Dimethoxy-phenyl)-4-methoxy-benzamideN-(2,5-dimethoxyphenyl)-4-methoxy-benzamideOprea1_081808Oprea1_488227SMR000008675STK018033ZINC00335062starbld0005687

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036215
Tcmsp
MOL001586
Sym Map
SMIT03978
Pub Chem
532276
Tcmbank
TCMBANKIN007850
Etcm Ingredient
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Itcmdb Generated
ITX-INGREDIENT-6F8044D8D5E3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H17NO4/c1-19-12-6-4-11(5-7-12)16(18)17-14-10-13(20-2)8-9-15(14)21-3/h4-10H,1-3H3,(H,17,18)
Mol Wt
287.315
Smiles
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Mol Log P
2.964700000000001
Version
v1,v2
In Ch Ikey
CFFUCEHTAUTSAT-UHFFFAOYSA-N
Ob Score
60.69760.6973876660.697388
Suppress
0
Num Hdonors
1
Drug Likeness
0.918
Num Hacceptors
4
Isomeric Smiles
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Molecule Weight
287.34
Canonical Smiles
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Herb Alias Names
313366-86-8Benzamide, N-(2,5-dimethoxyphenyl)-4-methoxy-starbld0005687N-(2,5-Dimethoxy-phenyl)-4-methoxy-benzamideOprea1_081808Oprea1_488227MLS000026764CHEMBL1213966CFFUCEHTAUTSAT-UHFFFAOYSA-N
Molecular Weight
287.120
Molecular Weight
287.31 g/mol
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.918