4-(2-bromoacetamido)-N-cyclohexylbenzamide

• ChemBase ID: 32414
• Molecular Formular: C15H19BrN2O2
• Molecular Mass: 339.22756
• Monoisotopic Mass: 338.06298986
• SMILES: C(=O)(NC1CCCCC1)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C15H19BrN2O2/c16-10-14(19)17-13-8-6-11(7-9-13)15(20)18-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,17,19)(H,18,20)
• InChIKey: NAKLKQNDAKDOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetamido)-N-cyclohexylbenzamide
• IUPAC Traditional name: 4-(2-bromoacetamido)-N-cyclohexylbenzamide
• Synonyms: 4-[(2-Bromoacetyl)amino]-N-cyclohexylbenzamide

Database IDs

• MDL Number: MFCD12026684
• PubChem SID: 160995721
• PubChem CID: 23624713

CALCULATED PROPERTIES

• Acid pKa: 13.135157
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.807381
• LogD (pH = 7.4): 2.8073814
• Log P: 2.807382
• Molar Refractivity: 83.647 cm^3
• Polarizability: 31.084675 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false