2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide

• ChemBase ID: 61022
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: N1(C(C(=O)NCC1)CC(=O)Nc1ccc(cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H18ClN3O3/c1-10-2-4-11(5-3-10)18-13(20)8-12-15(22)17-6-7-19(12)14(21)9-16/h2-5,12H,6-9H2,1H3,(H,17,22)(H,18,20)
• InChIKey: QHLIIWUTUGEAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
• Synonyms: 2-[1-(Chloroacetyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD19103587
• PubChem SID: 162026763
• PubChem CID: 56760862

CALCULATED PROPERTIES

• Acid pKa: 13.243886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55227506
• LogD (pH = 7.4): 0.5522745
• Log P: 0.55227506
• Molar Refractivity: 83.6948 cm^3
• Polarizability: 31.618795 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