3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione

C21H22N2O3 — CID 110587830

IUPAC3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(C)ccc3C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-5-26-16-10-8-15(9-11-16)18-19(21(25)23(4)20(18)24)22-17-12-13(2)6-7-14(17)3/h6-12,22H,5H2,1-4H3
InChIKeyIXPQHKSQFPXPTQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.52
Rot. Bonds5

About 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione

3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione (PubChem CID 110587830) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
PubChem CID110587830
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cc(C)ccc3C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C21H22N2O3/c1-5-26-16-10-8-15(9-11-16)18-19(21(25)23(4)20(18)24)22-17-12-13(2)6-7-14(17)3/h6-12,22H,5H2,1-4H3
InChIKeyIXPQHKSQFPXPTQ-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-methylpyrrole-2,5-dione
CID 110599314
3-(5-chloro-2-methylanilino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588380
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587827
3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590214
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-methylpyrrole-2,5-dione
CID 110599313
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588461
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593731

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione (CID 110587830) is 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cc(C)ccc3C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione?
The InChIKey is IXPQHKSQFPXPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-5-26-16-10-8-15(9-11-16)18-19(21(25)23(4)20(18)24)22-17-12-13(2)6-7-14(17)3/h6-12,22H,5H2,1-4H3.
What are the key properties of 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione?
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione has a molecular weight of 350.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 110587830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).