Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27204
- Core Entity Id
- 33423
- Source Entity Count
- 1
- Preferred Name
- N-beta-phenethyl-3-(3,4-dimethoxy phenyl)prope-namide
- Name En
- Pubchem Id
- 912510
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=CC=C2)OC
- Molecular Formula
- C19H21NO3
- Molecular Weight
- 311.3810
- Inchikey
- OCBVXILUEJJGQP-PKNBQFBNSA-N
- Inchi
- InChI=1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)9-11-19(21)20-13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/C(=O)NCCC2=CC=CC=C2)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.0759
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-beta-phenethyl-3-(3,4-dimethoxy phenyl)prope-namide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-beta-phenethyl-3-(3,4-dimethoxy phenyl)prope-namide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000496772
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000496772
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL248777
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL248777
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14477043
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14477043
Role
alias
Source
itcmdb_public
Preferred
No
Name
STK135579
Role
alias
Source
HERB_v2
Preferred
No
Name
STK135579
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamideAKOS000496772CHEMBL248777SCHEMBL14477043STK135579
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036426
Tcmid
17070
Pub Chem
912510
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)9-11-19(21)20-13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+
Mol Wt
311.381
Mol Log P
3.075900000000002
In Ch Ikey
OCBVXILUEJJGQP-PKNBQFBNSA-N
Num Hdonors
1
Drug Likeness
0.799
Num Hacceptors
3
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/C(=O)NCCC2=CC=CC=C2)OC
Canonical Smiles
COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=CC=C2)OC
Herb Alias Names
CHEMBL248777SCHEMBL14477043(2E)-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamideSTK135579AKOS000496772
Molecular Formula
C19H21NO3
Num Rotatable Bonds
7