N-methyl-4-(propan-2-yl)piperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62707
• Molecular Formular: C9H21Cl2N3O
• Molecular Mass: 258.18854
• Monoisotopic Mass: 257.10616767
• SMILES: C1(C(=O)NC)CN(C(C)C)CCN1.Cl.Cl
• Canonical SMILES: CNC(=O)C1NCCN(C1)C(C)C.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c1-7(2)12-5-4-11-8(6-12)9(13)10-3;;/h7-8,11H,4-6H2,1-3H3,(H,10,13);2*1H
• InChIKey: SDGUGZQHAADGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(propan-2-yl)piperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 4-isopropyl-N-methylpiperazine-2-carboxamide dihydrochloride
• Synonyms: 4-Isopropyl-piperazine-2-carboxylic acid methylamide dihydrochloride

Database IDs

• MDL Number: MFCD21606049
• PubChem SID: 162028446
• PubChem CID: 71298789

CALCULATED PROPERTIES

• Acid pKa: 16.081451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7458606
• LogD (pH = 7.4): -2.2604077
• Log P: -0.46570286
• Molar Refractivity: 52.4597 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false