5-[4-(ethylamino)butyl]imidazolidine-2,4-dione

• ChemBase ID: 168391
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: N1C(C(=O)NC1=O)CCCCNCC
• Canonical SMILES: CCNCCCCC1NC(=O)NC1=O
• InChI: InChI=1S/C9H17N3O2/c1-2-10-6-4-3-5-7-8(13)12-9(14)11-7/h7,10H,2-6H2,1H3,(H2,11,12,13,14)
• InChIKey: FPVBLMJDEKGTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(ethylamino)butyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[4-(ethylamino)butyl]imidazolidine-2,4-dione
• Synonyms: 5-[4-(Ethylamino)butyl]-2,4-imidazolidinedione; 5-[4-(Ethylamino)butyl]hydantoin

Database IDs

• CAS Number: 805946-35-4
• PubChem SID: 162262523
• PubChem CID: 45039180

CALCULATED PROPERTIES

• Acid pKa: 9.854921
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.460109
• LogD (pH = 7.4): -3.1480792
• Log P: -1.2501675
• Molar Refractivity: 52.3754 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid