2-oxo-2-(piperazin-1-yl)-N-(propan-2-yl)acetamide hydrochloride

• ChemBase ID: 254701
• Molecular Formular: C9H18ClN3O2
• Molecular Mass: 235.71112
• Monoisotopic Mass: 235.10875451
• SMILES: C(=O)(C(=O)N1CCNCC1)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C9H17N3O2.ClH/c1-7(2)11-8(13)9(14)12-5-3-10-4-6-12;/h7,10H,3-6H2,1-2H3,(H,11,13);1H
• InChIKey: BDHVFBIMIAINAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(piperazin-1-yl)-N-(propan-2-yl)acetamide hydrochloride
• IUPAC Traditional name: N-isopropyl-2-oxo-2-(piperazin-1-yl)acetamide hydrochloride
• Synonyms: 2-oxo-2-(piperazin-1-yl)-N-(propan-2-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11857761
• PubChem SID: 164310611
• PubChem CID: 45791375

CALCULATED PROPERTIES

• Acid pKa: 13.314031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9688632
• LogD (pH = 7.4): -1.3345226
• Log P: -0.969154
• Molar Refractivity: 52.6959 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -0.045

Product Information

• Purity: 95%