2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide

C26H32N3O2+ — CID 7218541

IUPAC2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1ccc(-n2c(-c3ccccc3)cc(C(=O)NCCC[NH+]3CCOCC3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-20-9-11-23(12-10-20)29-21(2)24(19-25(29)22-7-4-3-5-8-22)26(30)27-13-6-14-28-15-17-31-18-16-28/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,27,30)/p+1
InChIKeyQNURWULFZDVXTD-UHFFFAOYSA-O
MW418.56 g/mol
LogP2.80
Rot. Bonds7

About 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide

2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide (PubChem CID 7218541) has the molecular formula C26H32N3O2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
PubChem CID7218541
Molecular FormulaC26H32N3O2+
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1ccc(-n2c(-c3ccccc3)cc(C(=O)NCCC[NH+]3CCOCC3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-20-9-11-23(12-10-20)29-21(2)24(19-25(29)22-7-4-3-5-8-22)26(30)27-13-6-14-28-15-17-31-18-16-28/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,27,30)/p+1
InChIKeyQNURWULFZDVXTD-UHFFFAOYSA-O
XLogP2.80
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
CID 7289303
5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 42785629
5-(4-methoxyphenyl)-2-methyl-1-phenyl-N-(2-piperidin-1-ium-1-ylethyl)pyrrole-3-carboxamide
CID 7231138
5-(4-chlorophenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 7306840
5-(4-methoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 42785508
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
5-(4-chlorophenyl)-2-methyl-1-phenyl-N-propylpyrrole-3-carboxamide
CID 7307046
N-benzyl-2-methyl-1,5-diphenylpyrrole-3-carboxamide
CID 42665700
5-(3-methoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 7347913
N-butyl-1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 7230351
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045
2-(4-ethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinoline-4-carboxamide
CID 5095371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
The IUPAC name of 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide (CID 7218541) is 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide is Cc1ccc(-n2c(-c3ccccc3)cc(C(=O)NCCC[NH+]3CCOCC3)c2C)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
The InChIKey is QNURWULFZDVXTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N3O2/c1-20-9-11-23(12-10-20)29-21(2)24(19-25(29)22-7-4-3-5-8-22)26(30)27-13-6-14-28-15-17-31-18-16-28/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,27,30)/p+1.
What are the key properties of 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 7218541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).