3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid

C24H24N2O3 — CID 84554573

IUPAC3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C24H24N2O3/c1-3-18-8-4-5-10-21(18)25-15-17-7-6-9-19(13-17)23(27)26-22-14-20(24(28)29)12-11-16(22)2/h4-14,25H,3,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXSDHNCWBLFLHBV-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.12
Rot. Bonds7

About 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid

3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid (PubChem CID 84554573) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
PubChem CID84554573
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
SMILESCCc1ccccc1NCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C24H24N2O3/c1-3-18-8-4-5-10-21(18)25-15-17-7-6-9-19(13-17)23(27)26-22-14-20(24(28)29)12-11-16(22)2/h4-14,25H,3,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXSDHNCWBLFLHBV-UHFFFAOYSA-N
XLogP5.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554469
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
N-(3-acetamidophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554547
methyl 4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554562
N-(3-bromophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554489
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-ethylanilino)methyl]benzamide
CID 84554495
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(2-ethylanilino)methyl]benzamide
CID 84560554
N-(2,4-dimethoxyphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554519
2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 84556600
2-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-3-methylbutanoic acid
CID 84556582
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
3-[(2-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 84558207

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid (CID 84554573) is 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid is CCc1ccccc1NCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid?
The InChIKey is XSDHNCWBLFLHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-3-18-8-4-5-10-21(18)25-15-17-7-6-9-19(13-17)23(27)26-22-14-20(24(28)29)12-11-16(22)2/h4-14,25H,3,15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid?
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid has a molecular weight of 388.47 g/mol, XLogP of 5.12, 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]-4-methylbenzoic acid is sourced from PubChem (CID 84554573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).