N-(2-aminoethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide hydrochloride

• ChemBase ID: 124544
• Molecular Formular: C14H20ClN3O3
• Molecular Mass: 313.7799
• Monoisotopic Mass: 313.1193192
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN)c1c(OC)cccc1.Cl
• Canonical SMILES: NCCNC(=O)C1CC(=O)N(C1)c1ccccc1OC.Cl
• InChI: InChI=1S/C14H19N3O3.ClH/c1-20-12-5-3-2-4-11(12)17-9-10(8-13(17)18)14(19)16-7-6-15;/h2-5,10H,6-9,15H2,1H3,(H,16,19);1H
• InChIKey: SUDNQHNWHNAAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 162218897
• PubChem CID: 51052007

CALCULATED PROPERTIES

• Acid pKa: 15.358961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.79905
• LogD (pH = 7.4): -2.605359
• Log P: -0.85724443
• Molar Refractivity: 74.15 cm^3
• Polarizability: 28.960783 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl