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

• ChemBase ID: 32393
• Molecular Formular: C13H17BrN2O3
• Molecular Mass: 329.18968
• Monoisotopic Mass: 328.04225441
• SMILES: C(=O)(c1cc(NC(=O)CBr)ccc1)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C13H17BrN2O3/c1-19-7-3-6-15-13(18)10-4-2-5-11(8-10)16-12(17)9-14/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: RKEIVZWZXPGIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026664
• PubChem SID: 160995700
• PubChem CID: 46736710

CALCULATED PROPERTIES

• Acid pKa: 13.314525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0210955
• LogD (pH = 7.4): 1.0210954
• Log P: 1.0210959
• Molar Refractivity: 78.5417 cm^3
• Polarizability: 28.910856 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