4-acetyl-N,N-dimethylpiperazine-2-carboxamide hydrochloride

• ChemBase ID: 62721
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: C1(C(=O)N(C)C)CN(C(=O)C)CCN1.Cl
• Canonical SMILES: O=C(C1NCCN(C1)C(=O)C)N(C)C.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c1-7(13)12-5-4-10-8(6-12)9(14)11(2)3;/h8,10H,4-6H2,1-3H3;1H
• InChIKey: NPCPMSWKIPRMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N,N-dimethylpiperazine-2-carboxamide hydrochloride
• IUPAC Traditional name: 4-acetyl-N,N-dimethylpiperazine-2-carboxamide hydrochloride
• Synonyms: 4-Acetyl-piperazine-2-carboxylic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD21606054
• PubChem SID: 162028460
• PubChem CID: 71298793

CALCULATED PROPERTIES

• Acid pKa: 19.86678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7150962
• LogD (pH = 7.4): -1.82758
• Log P: -1.7885154
• Molar Refractivity: 52.4602 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false