1-ethyl-5-imino-3,4,4-trimethylimidazolidin-2-one

• ChemBase ID: 236498
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: N1(C(=O)N(C(C1=N)(C)C)C)CC
• Canonical SMILES: CCN1C(=O)N(C(C1=N)(C)C)C
• InChI: InChI=1S/C8H15N3O/c1-5-11-6(9)8(2,3)10(4)7(11)12/h9H,5H2,1-4H3
• InChIKey: PZZBEPVUPIBDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-imino-3,4,4-trimethylimidazolidin-2-one
• IUPAC Traditional name: 1-ethyl-5-imino-3,4,4-trimethylimidazolidin-2-one
• Synonyms: 1-ethyl-5-imino-3,4,4-trimethylimidazolidin-2-one

Database IDs

• MDL Number: MFCD22369822
• PubChem SID: 164292408
• PubChem CID: 71755725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35625318
• LogD (pH = 7.4): 0.36797968
• Log P: 0.36813125
• Molar Refractivity: 57.2673 cm^3
• Polarizability: 17.825283 Å^3
• Polar Surface Area: 47.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.508

Product Information

• Purity: 95%