3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

C26H31N3O4 — CID 110597724

IUPAC3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C26H31N3O4/c1-32-18-8-17-29-25(30)23(21-9-4-5-10-22(21)33-2)24(26(29)31)27-19-11-13-20(14-12-19)28-15-6-3-7-16-28/h4-5,9-14,27H,3,6-8,15-18H2,1-2H3
InChIKeyRDMJEFFOLGPGAE-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.91
Rot. Bonds9

About 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110597724) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110597724
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C26H31N3O4/c1-32-18-8-17-29-25(30)23(21-9-4-5-10-22(21)33-2)24(26(29)31)27-19-11-13-20(14-12-19)28-15-6-3-7-16-28/h4-5,9-14,27H,3,6-8,15-18H2,1-2H3
InChIKeyRDMJEFFOLGPGAE-UHFFFAOYSA-N
XLogP3.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methoxyphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597612
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586356
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110597427
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110598016
3-(4-fluoroanilino)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110597949
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110589159
N-[4-[1-(2-methoxyethyl)-2,5-dioxo-4-(4-pyrrolidin-1-ylanilino)pyrrol-3-yl]phenyl]acetamide
CID 110596455
3-[4-(dimethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597587
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597586
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592958

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (CID 110597724) is 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is COCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2OC)C1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is RDMJEFFOLGPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-32-18-8-17-29-25(30)23(21-9-4-5-10-22(21)33-2)24(26(29)31)27-19-11-13-20(14-12-19)28-15-6-3-7-16-28/h4-5,9-14,27H,3,6-8,15-18H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110597724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).