2-chloro-N-ethyl-N-{[(propan-2-yl)carbamoyl]methyl}acetamide

• ChemBase ID: 233286
• Molecular Formular: C9H17ClN2O2
• Molecular Mass: 220.69648
• Monoisotopic Mass: 220.09785547
• SMILES: C(=O)(CN(C(=O)CCl)CC)NC(C)C
• Canonical SMILES: CCN(C(=O)CCl)CC(=O)NC(C)C
• InChI: InChI=1S/C9H17ClN2O2/c1-4-12(9(14)5-10)6-8(13)11-7(2)3/h7H,4-6H2,1-3H3,(H,11,13)
• InChIKey: VQSQOGJFIVXPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-{[(propan-2-yl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-[(isopropylcarbamoyl)methyl]acetamide
• Synonyms: 2-chloro-N-ethyl-N-[2-(isopropylamino)-2-oxoethyl]acetamide

Database IDs

• MDL Number: MFCD04628564
• PubChem SID: 164289196
• PubChem CID: 2410360

CALCULATED PROPERTIES

• Acid pKa: 14.846072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.020684693
• LogD (pH = 7.4): -0.020684706
• Log P: -0.020684693
• Molar Refractivity: 55.732 cm^3
• Polarizability: 21.6228 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.765

Product Information

• Purity: 95%