N-(2-aminoethyl)-N'-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 686855
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCN
• Canonical SMILES: NCCNC(=O)CC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C13H19N3O3/c1-2-19-11-6-4-3-5-10(11)16-13(18)9-12(17)15-8-7-14/h3-6H,2,7-9,14H2,1H3,(H,15,17)(H,16,18)
• InChIKey: OIZIZXMWBBJMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N'-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N-(2-aminoethyl)-N'-(2-ethoxyphenyl)propanediamide
• Synonyms: N-(2-aminoethyl)-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.16506
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.01973
• LogD (pH = 7.4): -1.8260274
• Log P: -0.077929035
• Molar Refractivity: 73.1456 cm^3
• Polarizability: 27.845898 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.03
• LOG S: -2.42
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7