1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

C29H29N3O3 — CID 110600397

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O3/c1-20-5-9-22(10-6-20)26-27(30-23-11-13-24(14-12-23)31-17-3-4-18-31)29(34)32(28(26)33)19-21-7-15-25(35-2)16-8-21/h5-16,30H,3-4,17-19H2,1-2H3
InChIKeySPGQHYXAIATMOT-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110600397) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110600397
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O3/c1-20-5-9-22(10-6-20)26-27(30-23-11-13-24(14-12-23)31-17-3-4-18-31)29(34)32(28(26)33)19-21-7-15-25(35-2)16-8-21/h5-16,30H,3-4,17-19H2,1-2H3
InChIKeySPGQHYXAIATMOT-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 55.00
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

3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110597427
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
CID 110600616
3-(4-ethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600475
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110593080
3-[4-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593054

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110600397) is 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is SPGQHYXAIATMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-20-5-9-22(10-6-20)26-27(30-23-11-13-24(14-12-23)31-17-3-4-18-31)29(34)32(28(26)33)19-21-7-15-25(35-2)16-8-21/h5-16,30H,3-4,17-19H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 467.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110600397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).