N-benzyl-N-ethylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 48927
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(N(Cc1ccccc1)CC)C1NCCC1.Cl
• Canonical SMILES: CCN(C(=O)C1CCCN1)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-2-16(11-12-7-4-3-5-8-12)14(17)13-9-6-10-15-13;/h3-5,7-8,13,15H,2,6,9-11H2,1H3;1H
• InChIKey: VLVUZDPPKKYFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-benzyl-N-ethylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Benzyl-N-ethyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562173
• PubChem SID: 162053690
• PubChem CID: 56831900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5823853
• LogD (pH = 7.4): -0.7333213
• Log P: 1.6245492
• Molar Refractivity: 69.0411 cm^3
• Polarizability: 27.072113 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false