2-bromo-N-[3-(2-phenylacetamido)phenyl]acetamide

• ChemBase ID: 32386
• Molecular Formular: C16H15BrN2O2
• Molecular Mass: 347.2065
• Monoisotopic Mass: 346.03168973
• SMILES: C(=O)(Nc1cc(NC(=O)CBr)ccc1)Cc1ccccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H15BrN2O2/c17-11-16(21)19-14-8-4-7-13(10-14)18-15(20)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,18,20)(H,19,21)
• InChIKey: ZBMCDPLWNYWGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(2-phenylacetamido)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3-(2-phenylacetamido)phenyl]acetamide
• Synonyms: 2-Bromo-N-{3-[(2-phenylacetyl)amino]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026658
• PubChem SID: 160995693
• PubChem CID: 46736705

CALCULATED PROPERTIES

• Acid pKa: 13.234323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0058455
• LogD (pH = 7.4): 3.0058448
• Log P: 3.0058455
• Molar Refractivity: 88.2426 cm^3
• Polarizability: 32.345985 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false