2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide

• ChemBase ID: 61021
• Molecular Formular: C14H15Cl2N3O3
• Molecular Mass: 344.1932
• Monoisotopic Mass: 343.04904672
• SMILES: N1(C(C(=O)NCC1)CC(=O)Nc1c(Cl)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCNC(=O)C1CC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C14H15Cl2N3O3/c15-8-13(21)19-6-5-17-14(22)11(19)7-12(20)18-10-4-2-1-3-9(10)16/h1-4,11H,5-8H2,(H,17,22)(H,18,20)
• InChIKey: GZCJANJWCGLQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide
• IUPAC Traditional name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide
• Synonyms: 2-[1-(Chloroacetyl)-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide

Database IDs

• MDL Number: MFCD19103586
• PubChem SID: 162026762
• PubChem CID: 56760861

CALCULATED PROPERTIES

• Acid pKa: 12.33261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64289826
• LogD (pH = 7.4): 0.6428937
• Log P: 0.6428983
• Molar Refractivity: 83.4584 cm^3
• Polarizability: 31.817917 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false