2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide

C25H37N3O — CID 3758557

IUPAC2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCN1CCCCC1
InChIInChI=1S/C25H37N3O/c1-4-5-7-10-22-24(21-13-11-19(2)12-14-21)23(25(26)29)20(3)28(22)18-17-27-15-8-6-9-16-27/h11-14H,4-10,15-18H2,1-3H3,(H2,26,29)
InChIKeySGUNMWOJOFXCDR-UHFFFAOYSA-N
MW395.59 g/mol
LogP5.09
Rot. Bonds9

About 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide

2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide (PubChem CID 3758557) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
PubChem CID3758557
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCN1CCCCC1
InChIInChI=1S/C25H37N3O/c1-4-5-7-10-22-24(21-13-11-19(2)12-14-21)23(25(26)29)20(3)28(22)18-17-27-15-8-6-9-16-27/h11-14H,4-10,15-18H2,1-3H3,(H2,26,29)
InChIKeySGUNMWOJOFXCDR-UHFFFAOYSA-N
XLogP5.09
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide (CID 3758557) is 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide is CCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCN1CCCCC1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
The InChIKey is SGUNMWOJOFXCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-4-5-7-10-22-24(21-13-11-19(2)12-14-21)23(25(26)29)20(3)28(22)18-17-27-15-8-6-9-16-27/h11-14H,4-10,15-18H2,1-3H3,(H2,26,29).
What are the key properties of 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3758557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).