N-tert-butyl-2-(piperazin-1-yl)acetamide

• ChemBase ID: 35420
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(NC(C)(C)C)CN1CCNCC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCNCC1
• InChI: InChI=1S/C10H21N3O/c1-10(2,3)12-9(14)8-13-6-4-11-5-7-13/h11H,4-8H2,1-3H3,(H,12,14)
• InChIKey: ZMEAITXOZDERTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(piperazin-1-yl)acetamide
• Synonyms: N-(tert-Butyl)-2-piperazin-1-ylacetamide; N-(tert-butyl)-2-(1-piperazinyl)acetamide

Database IDs

• CAS Number: 89433-49-8
• MDL Number: MFCD06380368
• PubChem SID: 160998727
• PubChem CID: 2468184

CALCULATED PROPERTIES

• Acid pKa: 15.875026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.424614
• LogD (pH = 7.4): -1.9225518
• Log P: -0.39708248
• Molar Refractivity: 57.3526 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false