N-methyl-2-[(4-methylpiperidin-4-yl)formamido]acetamide hydrochloride

• ChemBase ID: 62400
• Molecular Formular: C10H20ClN3O2
• Molecular Mass: 249.7377
• Monoisotopic Mass: 249.12440458
• SMILES: C(=O)(C1(CCNCC1)C)NCC(=O)NC.Cl
• Canonical SMILES: CNC(=O)CNC(=O)C1(C)CCNCC1.Cl
• InChI: InChI=1S/C10H19N3O2.ClH/c1-10(3-5-12-6-4-10)9(15)13-7-8(14)11-2;/h12H,3-7H2,1-2H3,(H,11,14)(H,13,15);1H
• InChIKey: KZLCLNOWBPSJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(4-methylpiperidin-4-yl)formamido]acetamide hydrochloride
• IUPAC Traditional name: N-methyl-2-[(4-methylpiperidin-4-yl)formamido]acetamide hydrochloride
• Synonyms: 4-Methyl-piperidine-4-carboxylic acid methylcarbamoylmethyl-amide hydrochloride

Database IDs

• MDL Number: MFCD21605967
• PubChem SID: 162028139
• PubChem CID: 71298715

CALCULATED PROPERTIES

• Acid pKa: 13.217274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.477218
• LogD (pH = 7.4): -3.8725734
• Log P: -1.2523034
• Molar Refractivity: 57.0987 cm^3
• Polarizability: 22.389013 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false