3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide

C19H23N3O — CID 42748353

IUPAC3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
SMILESCCCCCCNC(=O)c1c(C#N)ccn1-c1cccc(C)c1
InChIInChI=1S/C19H23N3O/c1-3-4-5-6-11-21-19(23)18-16(14-20)10-12-22(18)17-9-7-8-15(2)13-17/h7-10,12-13H,3-6,11H2,1-2H3,(H,21,23)
InChIKeyMIJPAZOLFCYRCC-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.97
Rot. Bonds7

About 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide

3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide (PubChem CID 42748353) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
PubChem CID42748353
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
SMILESCCCCCCNC(=O)c1c(C#N)ccn1-c1cccc(C)c1
InChIInChI=1S/C19H23N3O/c1-3-4-5-6-11-21-19(23)18-16(14-20)10-12-22(18)17-9-7-8-15(2)13-17/h7-10,12-13H,3-6,11H2,1-2H3,(H,21,23)
InChIKeyMIJPAZOLFCYRCC-UHFFFAOYSA-N
XLogP3.97
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-cyclopropyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748352
3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
CID 3614186
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
4-cyano-N-decylbenzamide
CID 14179073
3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109056342
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
2-[[3-cyano-1-(2-ethylphenyl)pyrrole-2-carbonyl]amino]ethyl-dimethylazanium
CID 7124123
3-cyano-1-(2,3-dihydro-1H-inden-5-yl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 42748856
3-(2,5-dioxopyrrolidin-1-yl)-N-octylbenzamide
CID 125135751
3-hydroxy-N-octylbenzamide
CID 115568584

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide (CID 42748353) is 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide is CCCCCCNC(=O)c1c(C#N)ccn1-c1cccc(C)c1.
What is the InChIKey of 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide?
The InChIKey is MIJPAZOLFCYRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-3-4-5-6-11-21-19(23)18-16(14-20)10-12-22(18)17-9-7-8-15(2)13-17/h7-10,12-13H,3-6,11H2,1-2H3,(H,21,23).
What are the key properties of 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide?
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 42748353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).