4-(2-bromoacetamido)-N-(3-methoxypropyl)benzamide

• ChemBase ID: 32357
• Molecular Formular: C13H17BrN2O3
• Molecular Mass: 329.18968
• Monoisotopic Mass: 328.04225441
• SMILES: C(=O)(c1ccc(NC(=O)CBr)cc1)NCCCOC
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)NCCCOC
• InChI: InChI=1S/C13H17BrN2O3/c1-19-8-2-7-15-13(18)10-3-5-11(6-4-10)16-12(17)9-14/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: TXQCPCPZAVCUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetamido)-N-(3-methoxypropyl)benzamide
• IUPAC Traditional name: 4-(2-bromoacetamido)-N-(3-methoxypropyl)benzamide
• Synonyms: 4-[(2-Bromoacetyl)amino]-N-(3-methoxypropyl)-benzamide

Database IDs

• MDL Number: MFCD12026633
• PubChem SID: 160995664
• PubChem CID: 46736678

CALCULATED PROPERTIES

• Acid pKa: 13.134749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0210954
• LogD (pH = 7.4): 1.021095
• Log P: 1.0210959
• Molar Refractivity: 78.5417 cm^3
• Polarizability: 28.91067 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false