N-benzyl-N-[5-methyl-2-(propan-2-yl)cyclohexyl]-4-nitrobenzamide

• ChemBase ID: 82078
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N(C1C(CCC(C1)C)C(C)C)(C(=O)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: CC1CCC(C(C1)N(C(=O)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)C(C)C
• InChI: InChI=1S/C24H30N2O3/c1-17(2)22-14-9-18(3)15-23(22)25(16-19-7-5-4-6-8-19)24(27)20-10-12-21(13-11-20)26(28)29/h4-8,10-13,17-18,22-23H,9,14-16H2,1-3H3
• InChIKey: NXISPJHWCYXZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[5-methyl-2-(propan-2-yl)cyclohexyl]-4-nitrobenzamide
• IUPAC Traditional name: N-benzyl-N-(2-isopropyl-5-methylcyclohexyl)-4-nitrobenzamide
• Synonyms: N1-benzyl-N1-(2-isopropyl-5-methylcyclohexyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00830693
• PubChem SID: 162069197
• PubChem CID: 2778076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1185436
• LogD (pH = 7.4): 6.1185455
• Log P: 6.1185455
• Molar Refractivity: 116.0511 cm^3
• Polarizability: 44.1345 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false