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

C21H30N2O2 — CID 3794616

IUPAC1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCCO
InChIInChI=1S/C21H30N2O2/c1-4-5-6-8-18-20(17-11-9-15(2)10-12-17)19(21(22)25)16(3)23(18)13-7-14-24/h9-12,24H,4-8,13-14H2,1-3H3,(H2,22,25)
InChIKeyCABYEJQXXQOLFM-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.99
Rot. Bonds9

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

1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide (PubChem CID 3794616) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
PubChem CID3794616
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCCO
InChIInChI=1S/C21H30N2O2/c1-4-5-6-8-18-20(17-11-9-15(2)10-12-17)19(21(22)25)16(3)23(18)13-7-14-24/h9-12,24H,4-8,13-14H2,1-3H3,(H2,22,25)
InChIKeyCABYEJQXXQOLFM-UHFFFAOYSA-N
XLogP3.99
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3758557
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
1-(3-hydroxypropyl)-2-methyl-4-(2-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 4678428
5-butyl-2-methyl-4-(4-methylphenyl)-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
CID 3756089
4-(2-chlorophenyl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3857314
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3748147
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
5-butyl-2-methyl-4-(4-methylphenyl)-1-prop-2-enylpyrrole-3-carboxamide
CID 3766755

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide (CID 3794616) is 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
The InChIKey is CABYEJQXXQOLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-6-8-18-20(17-11-9-15(2)10-12-17)19(21(22)25)16(3)23(18)13-7-14-24/h9-12,24H,4-8,13-14H2,1-3H3,(H2,22,25).
What are the key properties of 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide?
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide has a molecular weight of 342.48 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3794616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).