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

C26H31N3O2 — CID 2742391

IUPAC2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccccc3)n(CCCN3CCOCC3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-20-9-11-23(12-10-20)27-26(30)24-19-25(22-7-4-3-5-8-22)29(21(24)2)14-6-13-28-15-17-31-18-16-28/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,27,30)
InChIKeyKDSSKLRJCGAHJP-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.75
Rot. Bonds7

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

2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide (PubChem CID 2742391) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
PubChem CID2742391
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3ccccc3)n(CCCN3CCOCC3)c2C)cc1
InChIInChI=1S/C26H31N3O2/c1-20-9-11-23(12-10-20)27-26(30)24-19-25(22-7-4-3-5-8-22)29(21(24)2)14-6-13-28-15-17-31-18-16-28/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,27,30)
InChIKeyKDSSKLRJCGAHJP-UHFFFAOYSA-N
XLogP4.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
The IUPAC name of 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide (CID 2742391) is 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide is Cc1ccc(NC(=O)c2cc(-c3ccccc3)n(CCCN3CCOCC3)c2C)cc1.
What is the InChIKey of 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
The InChIKey is KDSSKLRJCGAHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20-9-11-23(12-10-20)27-26(30)24-19-25(22-7-4-3-5-8-22)29(21(24)2)14-6-13-28-15-17-31-18-16-28/h3-5,7-12,19H,6,13-18H2,1-2H3,(H,27,30).
What are the key properties of 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide?
2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 2742391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).