3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide

C19H26N2O — CID 129214860

IUPAC3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide
SMILESC=C(C)CCNC(=O)C1=NCC(CCCC2=CCCC=C2)=C1
InChIInChI=1S/C19H26N2O/c1-15(2)11-12-20-19(22)18-13-17(14-21-18)10-6-9-16-7-4-3-5-8-16/h4,7-8,13H,1,3,5-6,9-12,14H2,2H3,(H,20,22)
InChIKeyHJGWQCHLCSSJSI-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.90
Rot. Bonds8

About 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide

3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide (PubChem CID 129214860) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide
PubChem CID129214860
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide
SMILESC=C(C)CCNC(=O)C1=NCC(CCCC2=CCCC=C2)=C1
InChIInChI=1S/C19H26N2O/c1-15(2)11-12-20-19(22)18-13-17(14-21-18)10-6-9-16-7-4-3-5-8-16/h4,7-8,13H,1,3,5-6,9-12,14H2,2H3,(H,20,22)
InChIKeyHJGWQCHLCSSJSI-UHFFFAOYSA-N
XLogP3.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.90
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 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide?
The IUPAC name of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide (CID 129214860) is 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide.
What is the SMILES notation for 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide?
The canonical SMILES for 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide is C=C(C)CCNC(=O)C1=NCC(CCCC2=CCCC=C2)=C1.
What is the InChIKey of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide?
The InChIKey is HJGWQCHLCSSJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-15(2)11-12-20-19(22)18-13-17(14-21-18)10-6-9-16-7-4-3-5-8-16/h4,7-8,13H,1,3,5-6,9-12,14H2,2H3,(H,20,22).
What are the key properties of 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide?
3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide has a molecular weight of 298.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexa-1,5-dien-1-ylpropyl)-N-(3-methylbut-3-enyl)-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 129214860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).