N-[3-(methylamino)propyl]-N'-(2-methylphenyl)propanediamide

• ChemBase ID: 671492
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCCCNC
• Canonical SMILES: CNCCCNC(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H21N3O2/c1-11-6-3-4-7-12(11)17-14(19)10-13(18)16-9-5-8-15-2/h3-4,6-7,15H,5,8-10H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: SVUJEXBXVWQHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]-N'-(2-methylphenyl)propanediamide
• IUPAC Traditional name: N-[3-(methylamino)propyl]-N'-(2-methylphenyl)propanediamide
• Synonyms: N-[3-(methylamino)propyl]-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5004327
• LogD (pH = 7.4): -1.9877329
• Log P: 0.7288958
• Molar Refractivity: 76.615 cm^3
• Polarizability: 28.915815 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.35
• LOG S: -2.73
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7