2-[4-(benzylcarbamoyl)anilino]benzoic acid

C21H18N2O3 — CID 51066167

IUPAC2-[4-(benzylcarbamoyl)anilino]benzoic acid
SMILESO=C(NCc1ccccc1)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O3/c24-20(22-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)23-19-9-5-4-8-18(19)21(25)26/h1-13,23H,14H2,(H,22,24)(H,25,26)
InChIKeyBZADWVUDTXHOJI-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.06
Rot. Bonds6

About 2-[4-(benzylcarbamoyl)anilino]benzoic acid

2-[4-(benzylcarbamoyl)anilino]benzoic acid (PubChem CID 51066167) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[4-(benzylcarbamoyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-(benzylcarbamoyl)anilino]benzoic acid
PubChem CID51066167
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-[4-(benzylcarbamoyl)anilino]benzoic acid
SMILESO=C(NCc1ccccc1)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O3/c24-20(22-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)23-19-9-5-4-8-18(19)21(25)26/h1-13,23H,14H2,(H,22,24)(H,25,26)
InChIKeyBZADWVUDTXHOJI-UHFFFAOYSA-N
XLogP4.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-(benzylcarbamoyl)anilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-(pyridin-4-ylamino)benzamide
CID 24821329
2-[4-(dimethylcarbamoyl)anilino]benzoic acid
CID 51066170
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
2-anilino-N-(pyridin-4-ylmethyl)benzamide
CID 17396496
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
N-benzyl-2-(2-methylanilino)benzamide
CID 23737672
2-(4-hydroxyanilino)benzoic acid
CID 11593806
4-(benzamidomethyl)benzoic acid
CID 10879683
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
N-benzyl-4-[(2-bromophenyl)carbamoylamino]benzamide
CID 70124563
N-benzyl-4-(propylamino)benzamide
CID 62172438

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylcarbamoyl)anilino]benzoic acid?
The IUPAC name of 2-[4-(benzylcarbamoyl)anilino]benzoic acid (CID 51066167) is 2-[4-(benzylcarbamoyl)anilino]benzoic acid.
What is the SMILES notation for 2-[4-(benzylcarbamoyl)anilino]benzoic acid?
The canonical SMILES for 2-[4-(benzylcarbamoyl)anilino]benzoic acid is O=C(NCc1ccccc1)c1ccc(Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(benzylcarbamoyl)anilino]benzoic acid?
The InChIKey is BZADWVUDTXHOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(22-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)23-19-9-5-4-8-18(19)21(25)26/h1-13,23H,14H2,(H,22,24)(H,25,26).
What are the key properties of 2-[4-(benzylcarbamoyl)anilino]benzoic acid?
2-[4-(benzylcarbamoyl)anilino]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylcarbamoyl)anilino]benzoic acid is sourced from PubChem (CID 51066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).