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

• ChemBase ID: 23674
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(C(=O)N(CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)C1CCCCC1C(=O)O)CC
• InChI: InChI=1S/C19H26N2O4/c1-3-21(4-2)18(23)13-9-11-14(12-10-13)20-17(22)15-7-5-6-8-16(15)19(24)25/h9-12,15-16H,3-8H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: UDFDHFMNSUOURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09436838
• PubChem SID: 160986981
• PubChem CID: 17196755

CALCULATED PROPERTIES

• Acid pKa: 4.0582023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1050993
• LogD (pH = 7.4): -0.5659442
• Log P: 2.5588112
• Molar Refractivity: 96.7321 cm^3
• Polarizability: 36.26553 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false