1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

C29H29N3O3 — CID 110593444

IUPAC1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCCC4)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C29H29N3O3/c1-19-6-7-20(2)25(18-19)32-28(33)26(21-8-14-24(35-3)15-9-21)27(29(32)34)30-22-10-12-23(13-11-22)31-16-4-5-17-31/h6-15,18,30H,4-5,16-17H2,1-3H3
InChIKeyPZPKFWNXMOWOHL-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.31
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110593444) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110593444
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCCC4)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C29H29N3O3/c1-19-6-7-20(2)25(18-19)32-28(33)26(21-8-14-24(35-3)15-9-21)27(29(32)34)30-22-10-12-23(13-11-22)31-16-4-5-17-31/h6-15,18,30H,4-5,16-17H2,1-3H3
InChIKeyPZPKFWNXMOWOHL-UHFFFAOYSA-N
XLogP5.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593342
1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
3-(2,5-dimethoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593456
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
3-(3,5-dimethylanilino)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110600270
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110588381
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593346
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587443
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593731
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588222

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110593444) is 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(N4CCCC4)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is PZPKFWNXMOWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-6-7-20(2)25(18-19)32-28(33)26(21-8-14-24(35-3)15-9-21)27(29(32)34)30-22-10-12-23(13-11-22)31-16-4-5-17-31/h6-15,18,30H,4-5,16-17H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 467.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110593444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).