3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione

C26H31N3O4 — CID 110597135

IUPAC3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCCCC4)cc3)C(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C26H31N3O4/c1-17(2)29-25(30)23(18-8-13-21(32-3)22(16-18)33-4)24(26(29)31)27-19-9-11-20(12-10-19)28-14-6-5-7-15-28/h8-13,16-17,27H,5-7,14-15H2,1-4H3
InChIKeyIFUFUMXOONMMTH-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.29
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110597135) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110597135
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCCCC4)cc3)C(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C26H31N3O4/c1-17(2)29-25(30)23(18-8-13-21(32-3)22(16-18)33-4)24(26(29)31)27-19-9-11-20(12-10-19)28-14-6-5-7-15-28/h8-13,16-17,27H,5-7,14-15H2,1-4H3
InChIKeyIFUFUMXOONMMTH-UHFFFAOYSA-N
XLogP4.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.29
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione
CID 110597139
3-(3,4-dimethoxyphenyl)-4-(2,3-dimethylanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110597154
N-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110596586
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110564615
2-(3,4-dimethoxyphenyl)-3-methyl-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 110301018
1-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110598016
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110589239
1-ethyl-3-(2-methoxyphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597612
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione (CID 110597135) is 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(N4CCCCC4)cc3)C(=O)N(C(C)C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is IFUFUMXOONMMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(2)29-25(30)23(18-8-13-21(32-3)22(16-18)33-4)24(26(29)31)27-19-9-11-20(12-10-19)28-14-6-5-7-15-28/h8-13,16-17,27H,5-7,14-15H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110597135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).