1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C21H28N2O3 — CID 113182315

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CC(=O)N(CCC3=CCCCC3)C2)cc1
InChIInChI=1S/C21H28N2O3/c1-26-19-9-7-17(8-10-19)14-22-21(25)18-13-20(24)23(15-18)12-11-16-5-3-2-4-6-16/h5,7-10,18H,2-4,6,11-15H2,1H3,(H,22,25)
InChIKeyYGAHMYXWGPOLLR-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.05
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113182315) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113182315
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2CC(=O)N(CCC3=CCCCC3)C2)cc1
InChIInChI=1S/C21H28N2O3/c1-26-19-9-7-17(8-10-19)14-22-21(25)18-13-20(24)23(15-18)12-11-16-5-3-2-4-6-16/h5,7-10,18H,2-4,6,11-15H2,1H3,(H,22,25)
InChIKeyYGAHMYXWGPOLLR-UHFFFAOYSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182336
1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182311
1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182408
N,1-bis[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182291
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146370
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113182280
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 113182353
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184369
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549662
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090579
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 99987745
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 91637034

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 113182315) is 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CNC(=O)C2CC(=O)N(CCC3=CCCCC3)C2)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YGAHMYXWGPOLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-19-9-7-17(8-10-19)14-22-21(25)18-13-20(24)23(15-18)12-11-16-5-3-2-4-6-16/h5,7-10,18H,2-4,6,11-15H2,1H3,(H,22,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113182315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).