1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C21H26N2O4 — CID 113182429

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)N(CCC2=CCCCC2)C1
InChIInChI=1S/C21H26N2O4/c24-20-12-16(14-23(20)9-8-15-4-2-1-3-5-15)21(25)22-17-6-7-18-19(13-17)27-11-10-26-18/h4,6-7,13,16H,1-3,5,8-12,14H2,(H,22,25)
InChIKeyKMHXEZYCBDHOMW-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.14
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113182429) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113182429
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)N(CCC2=CCCCC2)C1
InChIInChI=1S/C21H26N2O4/c24-20-12-16(14-23(20)9-8-15-4-2-1-3-5-15)21(25)22-17-6-7-18-19(13-17)27-11-10-26-18/h4,6-7,13,16H,1-3,5,8-12,14H2,(H,22,25)
InChIKeyKMHXEZYCBDHOMW-UHFFFAOYSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.14
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-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182449
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
N,1-bis[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182291
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-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 113182447
1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182408
1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182311
(3S)-1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 9364754
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 113182353
1-[2-(cyclohexen-1-yl)ethyl]-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 113182346

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 113182429) is 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)N(CCC2=CCCCC2)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KMHXEZYCBDHOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-20-12-16(14-23(20)9-8-15-4-2-1-3-5-15)21(25)22-17-6-7-18-19(13-17)27-11-10-26-18/h4,6-7,13,16H,1-3,5,8-12,14H2,(H,22,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.14, 5 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113182429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).