4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride

C21H23ClN4O2 — CID 120892896

About 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride

4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120892896) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
• PubChem CID: 120892896
• Molecular Formula: C21H23ClN4O2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.15
• IUPAC Name: 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
• SMILES: CCc1ccc(N2CC(c3nc(-c4ccc(CN)cc4)no3)CC2=O)cc1.Cl
• InChI: InChI=1S/C21H22N4O2.ClH/c1-2-14-5-9-18(10-6-14)25-13-17(11-19(25)26)21-23-20(24-27-21)16-7-3-15(12-22)4-8-16;/h3-10,17H,2,11-13,22H2,1H3;1H
• InChIKey: DPODHKPHAAMUTP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride?

The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride (CID 120892896) is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride.

What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride?

The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride is CCc1ccc(N2CC(c3nc(-c4ccc(CN)cc4)no3)CC2=O)cc1.Cl.

What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride?

The InChIKey is DPODHKPHAAMUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.ClH/c1-2-14-5-9-18(10-6-14)25-13-17(11-19(25)26)21-23-20(24-27-21)16-7-3-15(12-22)4-8-16;/h3-10,17H,2,11-13,22H2,1H3;1H.

What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride?

4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120892896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).