N-methyl-3-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]propanamide

• ChemBase ID: 62136
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1c(cc(cc1C)CCC(=O)NC)C1NCCC1
• Canonical SMILES: CNC(=O)CCc1cc(C)nc(c1)C1CCCN1
• InChI: InChI=1S/C14H21N3O/c1-10-8-11(5-6-14(18)15-2)9-13(17-10)12-4-3-7-16-12/h8-9,12,16H,3-7H2,1-2H3,(H,15,18)
• InChIKey: RTXSMCSBONRABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]propanamide
• IUPAC Traditional name: N-methyl-3-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]propanamide
• Synonyms: N-Methyl-3-(2-methyl-6-pyrrolidin-2-yl-pyridin-4-yl)-propionamide

Database IDs

• MDL Number: MFCD21605794
• PubChem SID: 162027875
• PubChem CID: 66509257

CALCULATED PROPERTIES

• Acid pKa: 15.867673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.520489
• LogD (pH = 7.4): -1.3779486
• Log P: 0.64356846
• Molar Refractivity: 71.1322 cm^3
• Polarizability: 27.926079 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false