2,2-dimethyl-N-[2-(piperazin-1-yl)ethyl]propanamide

• ChemBase ID: 117739
• Molecular Formular: C11H23N3O
• Molecular Mass: 213.31982
• Monoisotopic Mass: 213.18411237
• SMILES: C(=O)(C(C)(C)C)NCCN1CCNCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCN1CCNCC1
• InChI: InChI=1S/C11H23N3O/c1-11(2,3)10(15)13-6-9-14-7-4-12-5-8-14/h12H,4-9H2,1-3H3,(H,13,15)
• InChIKey: DRURWHLSUJFBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[2-(piperazin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-(piperazin-1-yl)ethyl]propanamide
• Synonyms: 2,2-dimethyl-N-(2-piperazin-1-ylethyl)propanamide dihydrochloride

Database IDs

• PubChem SID: 162105800
• PubChem CID: 3751943

CALCULATED PROPERTIES

• Acid pKa: 16.215815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6531212
• LogD (pH = 7.4): -1.3368803
• Log P: 0.47564033
• Molar Refractivity: 61.8395 cm^3
• Polarizability: 24.521858 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.122

Product Information

• Purity: 95+%
• Salt Data: 2 HCl