3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid

C23H22N2O3 — CID 84554499

IUPAC3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H22N2O3/c1-2-17-8-3-4-12-21(17)24-15-16-7-5-9-18(13-16)22(26)25-20-11-6-10-19(14-20)23(27)28/h3-14,24H,2,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyICGHQWAROLQPCR-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.81
Rot. Bonds7

About 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid

3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid (PubChem CID 84554499) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
PubChem CID84554499
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H22N2O3/c1-2-17-8-3-4-12-21(17)24-15-16-7-5-9-18(13-16)22(26)25-20-11-6-10-19(14-20)23(27)28/h3-14,24H,2,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyICGHQWAROLQPCR-UHFFFAOYSA-N
XLogP4.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]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-(3-bromophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554489
N-(3-acetamidophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554547
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
CID 84554573
butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554578
methyl 4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554562
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
CID 84554554
3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
CID 84554658
N-(2,5-dimethylphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554469
2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 84556600
2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid
CID 84556582
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-ethylanilino)methyl]benzamide
CID 84554495

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid (CID 84554499) is 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid is CCc1ccccc1NCc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid?
The InChIKey is ICGHQWAROLQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-2-17-8-3-4-12-21(17)24-15-16-7-5-9-18(13-16)22(26)25-20-11-6-10-19(14-20)23(27)28/h3-14,24H,2,15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid?
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 84554499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).