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

C21H28N2O4 — CID 113188452

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1
InChIInChI=1S/C21H28N2O4/c1-26-17-8-9-19(27-2)18(13-17)23-14-16(12-20(23)24)21(25)22-11-10-15-6-4-3-5-7-15/h6,8-9,13,16H,3-5,7,10-12,14H2,1-2H3,(H,22,25)
InChIKeyUUFMCTYLWPBPRJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.06
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113188452) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113188452
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1
InChIInChI=1S/C21H28N2O4/c1-26-17-8-9-19(27-2)18(13-17)23-14-16(12-20(23)24)21(25)22-11-10-15-6-4-3-5-7-15/h6,8-9,13,16H,3-5,7,10-12,14H2,1-2H3,(H,22,25)
InChIKeyUUFMCTYLWPBPRJ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 113188452) is N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UUFMCTYLWPBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-26-17-8-9-19(27-2)18(13-17)23-14-16(12-20(23)24)21(25)22-11-10-15-6-4-3-5-7-15/h6,8-9,13,16H,3-5,7,10-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113188452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).