N'-(3,5-dimethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanediamide

• ChemBase ID: 722860
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C1(=O)N(CCNC(=O)CC(=O)Nc2cc(cc(c2)C)C)CCN1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C16H22N4O3/c1-11-7-12(2)9-13(8-11)19-15(22)10-14(21)17-3-5-20-6-4-18-16(20)23/h7-9H,3-6,10H2,1-2H3,(H,17,21)(H,18,23)(H,19,22)
• InChIKey: MWJDLKKIIAJMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.51090527
• LogD (pH = 7.4): 0.5109044
• Log P: 0.5109053
• Molar Refractivity: 87.9611 cm^3
• Polarizability: 32.65452 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.89
• LOG S: -2.28
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6