N-benzyl-N-[5-methyl-2-(propan-2-yl)cyclohexyl]furan-2-carboxamide

• ChemBase ID: 82077
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: N(C1C(CCC(C1)C)C(C)C)(C(=O)c1ccco1)Cc1ccccc1
• Canonical SMILES: CC1CCC(C(C1)N(C(=O)c1ccco1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H29NO2/c1-16(2)19-12-11-17(3)14-20(19)23(15-18-8-5-4-6-9-18)22(24)21-10-7-13-25-21/h4-10,13,16-17,19-20H,11-12,14-15H2,1-3H3
• InChIKey: HNNCIRYDHPLEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[5-methyl-2-(propan-2-yl)cyclohexyl]furan-2-carboxamide
• IUPAC Traditional name: N-benzyl-N-(2-isopropyl-5-methylcyclohexyl)furan-2-carboxamide
• Synonyms: N2-benzyl-N2-(2-isopropyl-5-methylcyclohexyl)-2-furamide

Database IDs

• MDL Number: MFCD00830691
• PubChem SID: 162069196
• PubChem CID: 2778074

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.238808
• Log P: 5.238808
• Molar Refractivity: 101.1173 cm^3
• Polarizability: 39.158417 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.238808