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

C21H28N2O2 — CID 24981557

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1C
InChIInChI=1S/C21H28N2O2/c1-15-7-6-10-19(16(15)2)23-14-18(13-20(23)24)21(25)22-12-11-17-8-4-3-5-9-17/h6-8,10,18H,3-5,9,11-14H2,1-2H3,(H,22,25)
InChIKeyJDNQXANJUZNHQC-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.66
Rot. Bonds5

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24981557) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24981557
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1C
InChIInChI=1S/C21H28N2O2/c1-15-7-6-10-19(16(15)2)23-14-18(13-20(23)24)21(25)22-12-11-17-8-4-3-5-9-17/h6-8,10,18H,3-5,9,11-14H2,1-2H3,(H,22,25)
InChIKeyJDNQXANJUZNHQC-UHFFFAOYSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24981557) is N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JDNQXANJUZNHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-7-6-10-19(16(15)2)23-14-18(13-20(23)24)21(25)22-12-11-17-8-4-3-5-9-17/h6-8,10,18H,3-5,9,11-14H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24981557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).