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

C29H29N3O3 — CID 110598016

IUPAC1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc(N3CCCC3)cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C29H29N3O3/c1-19-16-20(2)18-23(17-19)32-28(33)26(24-8-4-5-9-25(24)35-3)27(29(32)34)30-21-10-12-22(13-11-21)31-14-6-7-15-31/h4-5,8-13,16-18,30H,6-7,14-15H2,1-3H3
InChIKeyAUDYIWVVMREIFK-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.31
Rot. Bonds6

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

1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110598016) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110598016
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2ccc(N3CCCC3)cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C29H29N3O3/c1-19-16-20(2)18-23(17-19)32-28(33)26(24-8-4-5-9-25(24)35-3)27(29(32)34)30-21-10-12-22(13-11-21)31-14-6-7-15-31/h4-5,8-13,16-18,30H,6-7,14-15H2,1-3H3
InChIKeyAUDYIWVVMREIFK-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-(3,5-dimethylphenyl)-3-(3-methoxyanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598014
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566661
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110597427
1-ethyl-3-(2-methoxyphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597612
3-(4-methoxyanilino)-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110598415
3-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598028
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597724
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598454
3-(3,5-dimethylanilino)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597997
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110598289
1-(3,4-difluorophenyl)-3-(4-fluoroanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598600

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110598016) is 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2ccc(N3CCCC3)cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is AUDYIWVVMREIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-16-20(2)18-23(17-19)32-28(33)26(24-8-4-5-9-25(24)35-3)27(29(32)34)30-21-10-12-22(13-11-21)31-14-6-7-15-31/h4-5,8-13,16-18,30H,6-7,14-15H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(2-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-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110598016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).