N-tert-butyl-2-{4-[2-(methylamino)acetyl]piperazin-1-yl}acetamide dihydrochloride

• ChemBase ID: 244960
• Molecular Formular: C13H28Cl2N4O2
• Molecular Mass: 343.29302
• Monoisotopic Mass: 342.15893152
• SMILES: N1(C(=O)CNC)CCN(CC(=O)NC(C)(C)C)CC1.Cl.Cl
• Canonical SMILES: CNCC(=O)N1CCN(CC1)CC(=O)NC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C13H26N4O2.2ClH/c1-13(2,3)15-11(18)10-16-5-7-17(8-6-16)12(19)9-14-4;;/h14H,5-10H2,1-4H3,(H,15,18);2*1H
• InChIKey: CCBDBHVMGLVTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{4-[2-(methylamino)acetyl]piperazin-1-yl}acetamide dihydrochloride
• IUPAC Traditional name: N-tert-butyl-2-{4-[2-(methylamino)acetyl]piperazin-1-yl}acetamide dihydrochloride
• Synonyms: N-(tert-butyl)-2-{4-[(methylamino)acetyl]piperazin-1-yl}acetamide dihydrochloride

Database IDs

• MDL Number: MFCD07290146
• PubChem SID: 164300870
• PubChem CID: 16246915

CALCULATED PROPERTIES

• Acid pKa: 15.467453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.666401
• LogD (pH = 7.4): -2.7116363
• Log P: -1.2786896
• Molar Refractivity: 75.0528 cm^3
• Polarizability: 29.425297 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%
• Salt Data: 2HCl