N-methyl-2-{4-[(methylamino)methyl]piperidin-1-yl}acetamide

• ChemBase ID: 277722
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: N1(CC(=O)NC)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)CC(=O)NC
• InChI: InChI=1S/C10H21N3O/c1-11-7-9-3-5-13(6-4-9)8-10(14)12-2/h9,11H,3-8H2,1-2H3,(H,12,14)
• InChIKey: VQWKKMLIEWOSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[(methylamino)methyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[(methylamino)methyl]piperidin-1-yl}acetamide
• Synonyms: N-methyl-2-{4-[(methylamino)methyl]piperidin-1-yl}acetamide

Database IDs

• MDL Number: MFCD18302362
• PubChem SID: 164333632
• PubChem CID: 54594728

CALCULATED PROPERTIES

• Acid pKa: 16.196257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.4151783
• LogD (pH = 7.4): -4.380625
• Log P: -0.81075484
• Molar Refractivity: 57.766 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.686

Product Information

• Purity: 95%