ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate

• ChemBase ID: 6112
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: O=C(OCC)NCCCNC(=O)OCC
• Canonical SMILES: CCOC(=O)NCCCNC(=O)OCC
• InChI: InChI=1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)
• InChIKey: BWWHOVJFNMPUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate
• IUPAC Traditional name: ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate
• Synonyms: DIETHYL PROPANE-1,3-DIYLBISCARBAMATE

Database IDs

• PubChem SID: 99444972; 160969537
• PubChem CID: 295941

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22740845
• LogD (pH = 7.4): 0.22740845
• Log P: 0.22740845
• Molar Refractivity: 54.366 cm^3
• Polarizability: 21.21696 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.34
• LOG S: -1.74
• Solubility (Water): 3.99e+00 g/l

DETAILS

DrugBank - DB08501

Drug information: experimental