4-{2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamido}-N-methylbenzamide

• ChemBase ID: 61024
• Molecular Formular: C16H19ClN4O4
• Molecular Mass: 366.79946
• Monoisotopic Mass: 366.10948279
• SMILES: N1(C(C(=O)NCC1)CC(=O)Nc1ccc(cc1)C(=O)NC)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C16H19ClN4O4/c1-18-15(24)10-2-4-11(5-3-10)20-13(22)8-12-16(25)19-6-7-21(12)14(23)9-17/h2-5,12H,6-9H2,1H3,(H,18,24)(H,19,25)(H,20,22)
• InChIKey: APJKDSVMEHZCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamido}-N-methylbenzamide
• IUPAC Traditional name: 4-{2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamido}-N-methylbenzamide
• Synonyms: 4-({[1-(Chloroacetyl)-3-oxopiperazin-2-yl]-acetyl}amino)-N-methylbenzamide

Database IDs

• MDL Number: MFCD19103589
• PubChem SID: 162026765
• PubChem CID: 56760864

CALCULATED PROPERTIES

• Acid pKa: 12.954249
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.88683015
• LogD (pH = 7.4): -0.8868311
• Log P: -0.88683
• Molar Refractivity: 92.6287 cm^3
• Polarizability: 34.6077 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false