3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

C29H29N3O2 — CID 110548288

IUPAC3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1C
InChIInChI=1S/C29H29N3O2/c1-20-11-12-22(19-21(20)2)26-27(30(3)23-9-5-4-6-10-23)29(34)32(28(26)33)25-15-13-24(14-16-25)31-17-7-8-18-31/h4-6,9-16,19H,7-8,17-18H2,1-3H3
InChIKeyZESSJNDDEHSWDW-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.32
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110548288) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110548288
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1C
InChIInChI=1S/C29H29N3O2/c1-20-11-12-22(19-21(20)2)26-27(30(3)23-9-5-4-6-10-23)29(34)32(28(26)33)25-15-13-24(14-16-25)31-17-7-8-18-31/h4-6,9-16,19H,7-8,17-18H2,1-3H3
InChIKeyZESSJNDDEHSWDW-UHFFFAOYSA-N
XLogP5.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-methylanilino)-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561560
3-(N-methylanilino)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573928
1-(4-chlorophenyl)-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573960
1-benzyl-3-(3,4-dimethylphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110548758
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
1-(4-chlorophenyl)-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110545221
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
N-[4-[3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110550353
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-(3,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110550305

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110548288) is 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is ZESSJNDDEHSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20-11-12-22(19-21(20)2)26-27(30(3)23-9-5-4-6-10-23)29(34)32(28(26)33)25-15-13-24(14-16-25)31-17-7-8-18-31/h4-6,9-16,19H,7-8,17-18H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 451.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).