2-chloro-N-(1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase ID: 17539
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: c12c(n(c(=O)n1CC)CC)ccc(c2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)n(CC)c(=O)n2CC
• InChI: InChI=1S/C13H16ClN3O2/c1-3-16-10-6-5-9(15-12(18)8-14)7-11(10)17(4-2)13(16)19/h5-7H,3-4,8H2,1-2H3,(H,15,18)
• InChIKey: KCZVTJRMDBWKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,3-diethyl-2-oxo-1,3-benzodiazol-5-yl)acetamide
• Synonyms: 2-Chloro-N-(1,3-diethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-acetamide

Database IDs

• MDL Number: MFCD07157172
• PubChem SID: 160980846
• PubChem CID: 3163252

CALCULATED PROPERTIES

• Acid pKa: 13.290652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7240782
• LogD (pH = 7.4): 1.7240777
• Log P: 1.7240782
• Molar Refractivity: 75.34 cm^3
• Polarizability: 27.880651 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false