3,5-dicyclohexaneamidobenzoic acid

• ChemBase ID: 11163
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCCC2)cc(C(=O)O)c1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cc(NC(=O)C2CCCCC2)cc(c1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c24-19(14-7-3-1-4-8-14)22-17-11-16(21(26)27)12-18(13-17)23-20(25)15-9-5-2-6-10-15/h11-15H,1-10H2,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: SGVKMYMWTMFTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dicyclohexaneamidobenzoic acid
• IUPAC Traditional name: 3,5-dicyclohexaneamidobenzoic acid
• Synonyms: 3,5-Bis-(cyclohexanecarbonyl-amino)-benzoic acid

Database IDs

• CAS Number: 337501-82-3
• MDL Number: MFCD02032340
• PubChem SID: 160974470
• PubChem CID: 1120361

CALCULATED PROPERTIES

• Acid pKa: 3.7642038
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5964787
• LogD (pH = 7.4): 1.054797
• Log P: 4.333254
• Molar Refractivity: 105.4446 cm^3
• Polarizability: 39.389584 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false