N-methyl-2-(3-oxopiperazin-2-yl)acetamide

• ChemBase ID: 32203
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: C1(=O)C(CC(=O)NC)NCCN1
• Canonical SMILES: CNC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C7H13N3O2/c1-8-6(11)4-5-7(12)10-3-2-9-5/h5,9H,2-4H2,1H3,(H,8,11)(H,10,12)
• InChIKey: CAFQTNHDLSRAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxopiperazin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-oxopiperazin-2-yl)acetamide
• Synonyms: N-Methyl-2-(3-oxo-2-piperazinyl)acetamide

Database IDs

• CAS Number: 19564-13-7
• MDL Number: MFCD12026519
• PubChem SID: 160995510
• PubChem CID: 25190938

CALCULATED PROPERTIES

• Acid pKa: 14.179745
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1181076
• LogD (pH = 7.4): -2.1719575
• Log P: -2.126001
• Molar Refractivity: 42.7761 cm^3
• Polarizability: 16.899183 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false