2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide

C23H28N2O3 — CID 7599208

IUPAC2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
SMILESCc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C23H28N2O3/c1-16-14-20(17(2)25(16)13-12-18-8-4-3-5-9-18)21(26)15-28-22-11-7-6-10-19(22)23(24)27/h6-8,10-11,14H,3-5,9,12-13,15H2,1-2H3,(H2,24,27)
InChIKeyKUQDSXRCNOTOQB-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.36
Rot. Bonds8

About 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide

2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide (PubChem CID 7599208) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
PubChem CID7599208
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
SMILESCc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C23H28N2O3/c1-16-14-20(17(2)25(16)13-12-18-8-4-3-5-9-18)21(26)15-28-22-11-7-6-10-19(22)23(24)27/h6-8,10-11,14H,3-5,9,12-13,15H2,1-2H3,(H2,24,27)
InChIKeyKUQDSXRCNOTOQB-UHFFFAOYSA-N
XLogP4.36
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The IUPAC name of 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide (CID 7599208) is 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide is Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CCC1=CCCCC1.
What is the InChIKey of 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The InChIKey is KUQDSXRCNOTOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-14-20(17(2)25(16)13-12-18-8-4-3-5-9-18)21(26)15-28-22-11-7-6-10-19(22)23(24)27/h6-8,10-11,14H,3-5,9,12-13,15H2,1-2H3,(H2,24,27).
What are the key properties of 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide has a molecular weight of 380.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 7599208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).