1-acetyl-N,N-dimethylpiperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62683
• Molecular Formular: C9H19Cl2N3O2
• Molecular Mass: 272.17206
• Monoisotopic Mass: 271.08543222
• SMILES: C1(N(C(=O)C)CCNC1)C(=O)N(C)C.Cl.Cl
• Canonical SMILES: O=C(C1CNCCN1C(=O)C)N(C)C.Cl.Cl
• InChI: InChI=1S/C9H17N3O2.2ClH/c1-7(13)12-5-4-10-6-8(12)9(14)11(2)3;;/h8,10H,4-6H2,1-3H3;2*1H
• InChIKey: QKWKOZANYOCWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N,N-dimethylpiperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 1-acetyl-N,N-dimethylpiperazine-2-carboxamide dihydrochloride
• Synonyms: 1-Acetyl-piperazine-2-carboxylic acid dimethylamide dihydrochloride

Database IDs

• MDL Number: MFCD21606041
• PubChem SID: 162028422
• PubChem CID: 71298781

CALCULATED PROPERTIES

• Acid pKa: 17.914808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.361028
• LogD (pH = 7.4): -1.9550878
• 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