2-(2-bromoacetamido)-N-cyclohexyl-N-methylbenzamide

• ChemBase ID: 32265
• Molecular Formular: C16H21BrN2O2
• Molecular Mass: 353.25414
• Monoisotopic Mass: 352.07863992
• SMILES: C(=O)(c1c(NC(=O)CBr)cccc1)N(C1CCCCC1)C
• Canonical SMILES: BrCC(=O)Nc1ccccc1C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C16H21BrN2O2/c1-19(12-7-3-2-4-8-12)16(21)13-9-5-6-10-14(13)18-15(20)11-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,20)
• InChIKey: ZEQYCOHYFHSHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026548
• PubChem SID: 160995572
• PubChem CID: 46736602

CALCULATED PROPERTIES

• Acid pKa: 12.270559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6810572
• LogD (pH = 7.4): 3.6810527
• Log P: 3.6810582
• Molar Refractivity: 88.5437 cm^3
• Polarizability: 32.907734 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false