4-acetyl-N-methylpiperazine-2-carboxamide hydrochloride

• ChemBase ID: 62603
• Molecular Formular: C8H16ClN3O2
• Molecular Mass: 221.68454
• Monoisotopic Mass: 221.09310445
• SMILES: N1(C(=O)C)CC(C(=O)NC)NCC1.Cl
• Canonical SMILES: CNC(=O)C1NCCN(C1)C(=O)C.Cl
• InChI: InChI=1S/C8H15N3O2.ClH/c1-6(12)11-4-3-10-7(5-11)8(13)9-2;/h7,10H,3-5H2,1-2H3,(H,9,13);1H
• InChIKey: DGVDCUGNFKKVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-methylpiperazine-2-carboxamide hydrochloride
• IUPAC Traditional name: 4-acetyl-N-methylpiperazine-2-carboxamide hydrochloride
• Synonyms: 4-Acetyl-piperazine-2-carboxylic acid methylamide hydrochloride

Database IDs

• MDL Number: MFCD21606025
• PubChem SID: 162028342
• PubChem CID: 71298768

CALCULATED PROPERTIES

• Acid pKa: 15.632375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9170253
• LogD (pH = 7.4): -2.049173
• Log P: -2.0121915
• Molar Refractivity: 47.5635 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false