N-benzyl-3-(2-bromoacetamido)-N-methylbenzamide

• ChemBase ID: 32398
• Molecular Formular: C17H17BrN2O2
• Molecular Mass: 361.23308
• Monoisotopic Mass: 360.04733979
• SMILES: C(=O)(N(Cc1ccccc1)C)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H17BrN2O2/c1-20(12-13-6-3-2-4-7-13)17(22)14-8-5-9-15(10-14)19-16(21)11-18/h2-10H,11-12H2,1H3,(H,19,21)
• InChIKey: SIVMFZVQBUWIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(2-bromoacetamido)-N-methylbenzamide
• IUPAC Traditional name: N-benzyl-3-(2-bromoacetamido)-N-methylbenzamide
• Synonyms: N-Benzyl-3-[(2-bromoacetyl)amino]-N-methylbenzamide

Database IDs

• MDL Number: MFCD12026669
• PubChem SID: 160995705
• PubChem CID: 46736714

CALCULATED PROPERTIES

• Acid pKa: 13.331442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9562607
• LogD (pH = 7.4): 2.9562602
• Log P: 2.9562607
• Molar Refractivity: 92.1421 cm^3
• Polarizability: 33.97568 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false