4-chloro-N-(2-cyanoethyl)-N-cyclohexyl-3-nitrobenzamide

• ChemBase ID: 81489
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)N(C1CCCCC1)CCC#N)[O-]
• Canonical SMILES: N#CCCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C1CCCCC1
• InChI: InChI=1S/C16H18ClN3O3/c17-14-8-7-12(11-15(14)20(22)23)16(21)19(10-4-9-18)13-5-2-1-3-6-13/h7-8,11,13H,1-6,10H2
• InChIKey: GRLTZOZSRZALSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-cyanoethyl)-N-cyclohexyl-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-(2-cyanoethyl)-N-cyclohexyl-3-nitrobenzamide
• Synonyms: N1-(2-cyanoethyl)-N1-cyclohexyl-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00111904
• PubChem SID: 162068608
• PubChem CID: 2777385

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3874805
• LogD (pH = 7.4): 3.3874824
• Log P: 3.3874826
• Molar Refractivity: 87.8368 cm^3
• Polarizability: 32.700863 Å^3
• Polar Surface Area: 89.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true