3-amino-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzamide

• ChemBase ID: 272502
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: N1(C(=O)N(CC1=O)C)Cc1c(cc(C(=O)N)cc1)N
• Canonical SMILES: CN1CC(=O)N(C1=O)Cc1ccc(cc1N)C(=O)N
• InChI: InChI=1S/C12H14N4O3/c1-15-6-10(17)16(12(15)19)5-8-3-2-7(11(14)18)4-9(8)13/h2-4H,5-6,13H2,1H3,(H2,14,18)
• InChIKey: WKTRMDQSILHKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzamide
• IUPAC Traditional name: 3-amino-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzamide
• Synonyms: 3-amino-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzamide

Database IDs

• MDL Number: MFCD12457750
• PubChem SID: 164328412
• PubChem CID: 43376272

CALCULATED PROPERTIES

• Acid pKa: 14.432746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.256982
• LogD (pH = 7.4): -1.2566847
• Log P: -1.2566808
• Molar Refractivity: 69.2309 cm^3
• Polarizability: 25.287582 Å^3
• Polar Surface Area: 109.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -1.655

Product Information

• Purity: 95%