2-{[3-(butylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23664
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-3-11-20-17(22)13-7-6-8-14(12-13)21-18(23)15-9-4-5-10-16(15)19(24)25/h6-8,12,15-16H,2-5,9-11H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: LTUBGWQAQCANFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(butylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-{[3-(butylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• Synonyms: 2-({3-[(Butylamino)carbonyl]anilino}carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09437026
• PubChem SID: 160986971
• PubChem CID: 17196935

CALCULATED PROPERTIES

• Acid pKa: 3.913073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3523045
• LogD (pH = 7.4): -0.261379
• Log P: 2.9454184
• Molar Refractivity: 96.2118 cm^3
• Polarizability: 36.26595 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false