1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea

• ChemBase ID: 4625
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1cc(ccc1c1ccc(cc1)C#N)OCCN(C)C(=O)NO
• Canonical SMILES: ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
• InChIKey: GVMUNGGWXRKCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea
• IUPAC Traditional name: 1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea
• Synonyms: N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA

Database IDs

• PubChem SID: 99443442; 160968057
• PubChem CID: 5326979

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.062014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.227696
• LogD (pH = 7.4): 2.2267756
• Log P: 2.2277076
• Molar Refractivity: 86.1106 cm^3
• Polarizability: 34.102905 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -4.21
• Solubility (Water): 1.93e-02 g/l

DETAILS

DrugBank - DB06971

Drug information: experimental