N-(2,2-dimethoxyethyl)ethanediamide

• ChemBase ID: 79096
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: N(C(=O)C(=O)N)CC(OC)OC
• Canonical SMILES: COC(CNC(=O)C(=O)N)OC
• InChI: InChI=1S/C6H12N2O4/c1-11-4(12-2)3-8-6(10)5(7)9/h4H,3H2,1-2H3,(H2,7,9)(H,8,10)
• InChIKey: SEDMUCLYVKEAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethoxyethyl)ethanediamide
• IUPAC Traditional name: N-(2,2-dimethoxyethyl)ethanediamide
• Synonyms: N1-(2,2-dimethoxyethyl)ethanediamide

Database IDs

• MDL Number: MFCD00117716
• PubChem SID: 162043859
• PubChem CID: 2774688

CALCULATED PROPERTIES

• Acid pKa: 12.020518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4220338
• LogD (pH = 7.4): -1.4220426
• Log P: -1.4220337
• Molar Refractivity: 39.8043 cm^3
• Polarizability: 15.7718935 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true