N-benzyl-N-[(benzylcarbamoyl)methyl]-2-chloroacetamide

• ChemBase ID: 161414
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: c1(CN(CC(=O)NCc2ccccc2)C(=O)CCl)ccccc1
• Canonical SMILES: ClCC(=O)N(Cc1ccccc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C18H19ClN2O2/c19-11-18(23)21(13-16-9-5-2-6-10-16)14-17(22)20-12-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,22)
• InChIKey: KAXDPJWZBVWQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(benzylcarbamoyl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-benzyl-N-[(benzylcarbamoyl)methyl]-2-chloroacetamide
• Synonyms: N-Benzyl-2-[(N-benzyl-N-chloroacetyl)amino]acetamide; 2-Chloro-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-N-(phenylmethyl)acetamide; N-Benzyl-N-[2-(benzylamino)-2-oxoethyl]-2-chloroacetamide

Database IDs

• PubChem SID: 162255549
• PubChem CID: 71313773

CALCULATED PROPERTIES

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.812514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2980707
• LogD (pH = 7.4): 2.2980707
• Log P: 2.2980707
• Molar Refractivity: 91.0412 cm^3
• Polarizability: 35.203804 Å^3

DETAILS

Toronto Research Chemicals - B231100

An impurity of Levocetirizine (C281106).