5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide

C27H42N2O — CID 3864834

IUPAC5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
SMILESCCCCCCCCCCCn1c(C)c(C(N)=O)c(-c2ccccc2)c1CCCC
InChIInChI=1S/C27H42N2O/c1-4-6-8-9-10-11-12-13-17-21-29-22(3)25(27(28)30)26(24(29)20-7-5-2)23-18-15-14-16-19-23/h14-16,18-19H,4-13,17,20-21H2,1-3H3,(H2,28,30)
InChIKeyUTXZYZQKXXXABZ-UHFFFAOYSA-N
MW410.65 g/mol
LogP7.44
Rot. Bonds15

About 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide

5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide (PubChem CID 3864834) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
PubChem CID3864834
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
SMILESCCCCCCCCCCCn1c(C)c(C(N)=O)c(-c2ccccc2)c1CCCC
InChIInChI=1S/C27H42N2O/c1-4-6-8-9-10-11-12-13-17-21-29-22(3)25(27(28)30)26(24(29)20-7-5-2)23-18-15-14-16-19-23/h14-16,18-19H,4-13,17,20-21H2,1-3H3,(H2,28,30)
InChIKeyUTXZYZQKXXXABZ-UHFFFAOYSA-N
XLogP7.44
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 57.44
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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Related Compounds

2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3842962
5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-3-carboxamide
CID 3861344
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3794616
1,5-dibutyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 3748139
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3748147
1-(3-hydroxypropyl)-2-methyl-4-(2-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 4678428
2-methyl-5-pentyl-4-(4-phenylphenyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 4992439
4-(3-fluorophenyl)-2-methyl-5-pentyl-1-propylpyrrole-3-carboxamide
CID 3697404

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide?
The IUPAC name of 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide (CID 3864834) is 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide is CCCCCCCCCCCn1c(C)c(C(N)=O)c(-c2ccccc2)c1CCCC.
What is the InChIKey of 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide?
The InChIKey is UTXZYZQKXXXABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-4-6-8-9-10-11-12-13-17-21-29-22(3)25(27(28)30)26(24(29)20-7-5-2)23-18-15-14-16-19-23/h14-16,18-19H,4-13,17,20-21H2,1-3H3,(H2,28,30).
What are the key properties of 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide?
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide has a molecular weight of 410.65 g/mol, XLogP of 7.44, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide is sourced from PubChem (CID 3864834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).