1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C23H35N3O2 — CID 20968407

IUPAC1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CCN2CC(C(=O)NCCCN3CCC(C)CC3)CC2=O)cc1
InChIInChI=1S/C23H35N3O2/c1-18-4-6-20(7-5-18)10-15-26-17-21(16-22(26)27)23(28)24-11-3-12-25-13-8-19(2)9-14-25/h4-7,19,21H,3,8-17H2,1-2H3,(H,24,28)
InChIKeyYMHXVXJDEKHWCK-UHFFFAOYSA-N
MW385.55 g/mol
LogP2.62
Rot. Bonds8

About 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 20968407) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID20968407
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CCN2CC(C(=O)NCCCN3CCC(C)CC3)CC2=O)cc1
InChIInChI=1S/C23H35N3O2/c1-18-4-6-20(7-5-18)10-15-26-17-21(16-22(26)27)23(28)24-11-3-12-25-13-8-19(2)9-14-25/h4-7,19,21H,3,8-17H2,1-2H3,(H,24,28)
InChIKeyYMHXVXJDEKHWCK-UHFFFAOYSA-N
XLogP2.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 20968407) is 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CCN2CC(C(=O)NCCCN3CCC(C)CC3)CC2=O)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YMHXVXJDEKHWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18-4-6-20(7-5-18)10-15-26-17-21(16-22(26)27)23(28)24-11-3-12-25-13-8-19(2)9-14-25/h4-7,19,21H,3,8-17H2,1-2H3,(H,24,28).
What are the key properties of 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 385.55 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20968407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).