3-butyl-1-[2-(morpholin-4-yl)ethyl]urea

• ChemBase ID: 120479
• Molecular Formular: C11H23N3O2
• Molecular Mass: 229.31922
• Monoisotopic Mass: 229.17902699
• SMILES: C(=O)(NCCN1CCOCC1)NCCCC
• Canonical SMILES: CCCCNC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C11H23N3O2/c1-2-3-4-12-11(15)13-5-6-14-7-9-16-10-8-14/h2-10H2,1H3,(H2,12,13,15)
• InChIKey: HOCAGJKQUJUQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-[2-(morpholin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-butyl-1-[2-(morpholin-4-yl)ethyl]urea
• Synonyms: 1-butyl-3-(2-morpholinoethyl)urea

Database IDs

• PubChem SID: 162214832
• PubChem CID: 1632256

CALCULATED PROPERTIES

• Acid pKa: 15.425464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5593037
• LogD (pH = 7.4): 0.18180472
• Log P: 0.20756136
• Molar Refractivity: 63.9032 cm^3
• Polarizability: 24.83736 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true