1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C28H29N3O2 — CID 110589906

IUPAC1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(N(C)C)c3)C2=O)c1
InChIInChI=1S/C28H29N3O2/c1-17-10-11-19(3)24(14-17)29-26-25(21-13-12-18(2)20(4)15-21)27(32)31(28(26)33)23-9-7-8-22(16-23)30(5)6/h7-16,29H,1-6H3
InChIKeyJGTQYPVTROODDP-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.38
Rot. Bonds5

About 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110589906) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110589906
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(N(C)C)c3)C2=O)c1
InChIInChI=1S/C28H29N3O2/c1-17-10-11-19(3)24(14-17)29-26-25(21-13-12-18(2)20(4)15-21)27(32)31(28(26)33)23-9-7-8-22(16-23)30(5)6/h7-16,29H,1-6H3
InChIKeyJGTQYPVTROODDP-UHFFFAOYSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.38
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

1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589902
3-(3,4-dimethoxyphenyl)-4-(2,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597238
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584410
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589257
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110589801
3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598587
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110550801
3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589646

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110589906) is 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C)c(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(N(C)C)c3)C2=O)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is JGTQYPVTROODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-17-10-11-19(3)24(14-17)29-26-25(21-13-12-18(2)20(4)15-21)27(32)31(28(26)33)23-9-7-8-22(16-23)30(5)6/h7-16,29H,1-6H3.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 439.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).