1-(diethylamino)cyclohexane-1-carboxamide

• ChemBase ID: 33625
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C1(C(=O)N)(N(CC)CC)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)C(=O)N)CC
• InChI: InChI=1S/C11H22N2O/c1-3-13(4-2)11(10(12)14)8-6-5-7-9-11/h3-9H2,1-2H3,(H2,12,14)
• InChIKey: PNNVQZUPGMDTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-(diethylamino)cyclohexane-1-carboxamide
• Synonyms: 1-(Diethylamino)cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD09063065
• PubChem SID: 160996932
• PubChem CID: 16762798

CALCULATED PROPERTIES

• Acid pKa: 16.604025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6562144
• LogD (pH = 7.4): -0.12493897
• Log P: 1.6022438
• Molar Refractivity: 58.4461 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false