3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

C29H29N3O2 — CID 110600270

IUPAC3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O2/c1-19-6-8-22(9-7-19)26-27(30-23-17-20(2)16-21(3)18-23)29(34)32(28(26)33)25-12-10-24(11-13-25)31-14-4-5-15-31/h6-13,16-18,30H,4-5,14-15H2,1-3H3
InChIKeyPGZHWTKXATXGNF-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.61
Rot. Bonds5

About 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione

3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110600270) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110600270
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O2/c1-19-6-8-22(9-7-19)26-27(30-23-17-20(2)16-21(3)18-23)29(34)32(28(26)33)25-12-10-24(11-13-25)31-14-4-5-15-31/h6-13,16-18,30H,4-5,14-15H2,1-3H3
InChIKeyPGZHWTKXATXGNF-UHFFFAOYSA-N
XLogP5.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584172
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600229
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
N-[4-[4-(3,5-dimethylanilino)-1-(4-ethylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596681
1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110598016
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588390

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione (CID 110600270) is 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is PGZHWTKXATXGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-19-6-8-22(9-7-19)26-27(30-23-17-20(2)16-21(3)18-23)29(34)32(28(26)33)25-12-10-24(11-13-25)31-14-4-5-15-31/h6-13,16-18,30H,4-5,14-15H2,1-3H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 451.57 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).