3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione

C28H28N2O3 — CID 110550025

IUPAC3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-5-33-24-15-13-23(14-16-24)30-27(31)25(22-12-11-19(2)20(3)17-22)26(28(30)32)29(4)18-21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3
InChIKeyWXJPUXZXNRFJMO-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.12
Rot. Bonds7

About 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110550025) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110550025
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-5-33-24-15-13-23(14-16-24)30-27(31)25(22-12-11-19(2)20(3)17-22)26(28(30)32)29(4)18-21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3
InChIKeyWXJPUXZXNRFJMO-UHFFFAOYSA-N
XLogP5.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
CID 110561385
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-ethylpyrrole-2,5-dione
CID 110548902
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110564681

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110550025) is 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WXJPUXZXNRFJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-33-24-15-13-23(14-16-24)30-27(31)25(22-12-11-19(2)20(3)17-22)26(28(30)32)29(4)18-21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).