2-{[4-(butylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23673
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(C(=O)NCCCC)cc1
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-3-12-20-17(22)13-8-10-14(11-9-13)21-18(23)15-6-4-5-7-16(15)19(24)25/h8-11,15-16H,2-7,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: KERRPESALMNMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(butylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-{[4-(butylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• Synonyms: 2-({4-[(Butylamino)carbonyl]anilino}carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09435310
• PubChem SID: 160986980
• PubChem CID: 17195186

CALCULATED PROPERTIES

• Acid pKa: 4.0604095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.493825
• LogD (pH = 7.4): -0.1779945
• Log P: 2.9454184
• Molar Refractivity: 96.2118 cm^3
• Polarizability: 36.26575 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