4-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)butanoic acid

• ChemBase ID: 23649
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(N(c1ccccc1)CC)c1ccc(NC(=O)CCCC(=O)O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)CCCC(=O)O)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-2-22(17-7-4-3-5-8-17)20(26)15-11-13-16(14-12-15)21-18(23)9-6-10-19(24)25/h3-5,7-8,11-14H,2,6,9-10H2,1H3,(H,21,23)(H,24,25)
• InChIKey: NFKMSRFBARRFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-({4-[ethyl(phenyl)carbamoyl]phenyl}carbamoyl)butanoic acid
• Synonyms: 5-{4-[(Ethylanilino)carbonyl]anilino}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09463889
• PubChem SID: 160986956
• PubChem CID: 17229606

CALCULATED PROPERTIES

• Acid pKa: 3.9480817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2337592
• LogD (pH = 7.4): -0.39494166
• Log P: 2.7931464
• Molar Refractivity: 99.8133 cm^3
• Polarizability: 37.541744 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false