N-[3-(2-bromoacetamido)phenyl]-2-phenoxyacetamide

• ChemBase ID: 32375
• Molecular Formular: C16H15BrN2O3
• Molecular Mass: 363.2059
• Monoisotopic Mass: 362.02660435
• SMILES: C(=O)(Nc1cc(NC(=O)CBr)ccc1)COc1ccccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C16H15BrN2O3/c17-10-15(20)18-12-5-4-6-13(9-12)19-16(21)11-22-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,18,20)(H,19,21)
• InChIKey: PPMAMDSSAOTEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetamido)phenyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[3-(2-bromoacetamido)phenyl]-2-phenoxyacetamide
• Synonyms: 2-Bromo-N-{3-[(2-phenoxyacetyl)amino]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026651
• PubChem SID: 160995682
• PubChem CID: 46736695

CALCULATED PROPERTIES

• Acid pKa: 12.430377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.688409
• LogD (pH = 7.4): 2.6884053
• Log P: 2.688409
• Molar Refractivity: 89.4828 cm^3
• Polarizability: 33.07882 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false