N-(4-aminophenyl)-3-(2,5-dioxoimidazolidin-1-yl)propanamide

• ChemBase ID: 256408
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: N1(C(=O)NCC1=O)CCC(=O)Nc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CCN1C(=O)CNC1=O
• InChI: InChI=1S/C12H14N4O3/c13-8-1-3-9(4-2-8)15-10(17)5-6-16-11(18)7-14-12(16)19/h1-4H,5-7,13H2,(H,14,19)(H,15,17)
• InChIKey: BYGBDHLJJUFZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-(2,5-dioxoimidazolidin-1-yl)propanamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-(2,5-dioxoimidazolidin-1-yl)propanamide
• Synonyms: N-(4-aminophenyl)-3-(2,5-dioxoimidazolidin-1-yl)propanamide

Database IDs

• MDL Number: MFCD09731623
• PubChem SID: 164312318
• PubChem CID: 16784879

CALCULATED PROPERTIES

• Acid pKa: 12.149879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.91902816
• LogD (pH = 7.4): -0.9063443
• Log P: -0.9061724
• Molar Refractivity: 69.7045 cm^3
• Polarizability: 25.485918 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -1.825

Product Information

• Purity: 95%