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

C21H28N2O4 — CID 113182408

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(CCC3=CCCCC3)C2)c(OC)c1
InChIInChI=1S/C21H28N2O4/c1-26-17-8-9-18(19(13-17)27-2)22-21(25)16-12-20(24)23(14-16)11-10-15-6-4-3-5-7-15/h6,8-9,13,16H,3-5,7,10-12,14H2,1-2H3,(H,22,25)
InChIKeyFSTURZHDAWLEAI-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.38
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113182408) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113182408
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(CCC3=CCCCC3)C2)c(OC)c1
InChIInChI=1S/C21H28N2O4/c1-26-17-8-9-18(19(13-17)27-2)22-21(25)16-12-20(24)23(14-16)11-10-15-6-4-3-5-7-15/h6,8-9,13,16H,3-5,7,10-12,14H2,1-2H3,(H,22,25)
InChIKeyFSTURZHDAWLEAI-UHFFFAOYSA-N
XLogP3.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182315
1-[2-(cyclohexen-1-yl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182336
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 113182447
N-(3-acetamidophenyl)-1-[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182415
N-(4-acetylphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182414
1-[2-(cyclohexen-1-yl)ethyl]-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182437
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
1-[2-(cyclohexen-1-yl)ethyl]-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182449
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183565
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113182280
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184369

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 113182408) is 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(CCC3=CCCCC3)C2)c(OC)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FSTURZHDAWLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-26-17-8-9-18(19(13-17)27-2)22-21(25)16-12-20(24)23(14-16)11-10-15-6-4-3-5-7-15/h6,8-9,13,16H,3-5,7,10-12,14H2,1-2H3,(H,22,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113182408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).