3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C26H25N3O3 — CID 110587709

IUPAC3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C26H25N3O3/c1-4-32-22-7-5-20(6-8-22)23-24(28-21-14-17(2)13-18(3)15-21)26(31)29(25(23)30)16-19-9-11-27-12-10-19/h5-15,28H,4,16H2,1-3H3
InChIKeyUMLJXBNMKHLUFC-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.49
Rot. Bonds7

About 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110587709) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110587709
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C26H25N3O3/c1-4-32-22-7-5-20(6-8-22)23-24(28-21-14-17(2)13-18(3)15-21)26(31)29(25(23)30)16-19-9-11-27-12-10-19/h5-15,28H,4,16H2,1-3H3
InChIKeyUMLJXBNMKHLUFC-UHFFFAOYSA-N
XLogP4.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587722
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600465
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110599098
3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590755
3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110592758
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110588787
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594259
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110587659
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586188

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110587709) is 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is UMLJXBNMKHLUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-4-32-22-7-5-20(6-8-22)23-24(28-21-14-17(2)13-18(3)15-21)26(31)29(25(23)30)16-19-9-11-27-12-10-19/h5-15,28H,4,16H2,1-3H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 427.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).