1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide

C26H38N2O — CID 3602922

IUPAC1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1C1CCCCCCC1
InChIInChI=1S/C26H38N2O/c1-4-5-9-14-23-25(21-17-15-19(2)16-18-21)24(26(27)29)20(3)28(23)22-12-10-7-6-8-11-13-22/h15-18,22H,4-14H2,1-3H3,(H2,27,29)
InChIKeyCBFUDFOQGWAWMG-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.89
Rot. Bonds7

About 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide

1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide (PubChem CID 3602922) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
PubChem CID3602922
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1C1CCCCCCC1
InChIInChI=1S/C26H38N2O/c1-4-5-9-14-23-25(21-17-15-19(2)16-18-21)24(26(27)29)20(3)28(23)22-12-10-7-6-8-11-13-22/h15-18,22H,4-14H2,1-3H3,(H2,27,29)
InChIKeyCBFUDFOQGWAWMG-UHFFFAOYSA-N
XLogP6.89
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide (CID 3602922) is 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
The InChIKey is CBFUDFOQGWAWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-4-5-9-14-23-25(21-17-15-19(2)16-18-21)24(26(27)29)20(3)28(23)22-12-10-7-6-8-11-13-22/h15-18,22H,4-14H2,1-3H3,(H2,27,29).
What are the key properties of 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3602922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).