3-amino-5-heptyl-5-methylimidazolidine-2,4-dione

• ChemBase ID: 232347
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: N1(C(=O)NC(C1=O)(CCCCCCC)C)N
• Canonical SMILES: CCCCCCCC1(C)NC(=O)N(C1=O)N
• InChI: InChI=1S/C11H21N3O2/c1-3-4-5-6-7-8-11(2)9(15)14(12)10(16)13-11/h3-8,12H2,1-2H3,(H,13,16)
• InChIKey: YWQLZWIVFVTAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-heptyl-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-heptyl-5-methylimidazolidine-2,4-dione
• Synonyms: 3-Amino-5-heptyl-5-methyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD04612084
• PubChem SID: 164288257
• PubChem CID: 3868146

CALCULATED PROPERTIES

• Acid pKa: 11.707719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.999971
• LogD (pH = 7.4): 2.0001757
• Log P: 2.0001998
• Molar Refractivity: 62.2664 cm^3
• Polarizability: 24.126228 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%