1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione

C25H28N2O3 — CID 110558845

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccccc3)=C(N3CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-18-12-15-26(16-13-18)23-22(20-6-4-3-5-7-20)24(28)27(25(23)29)17-14-19-8-10-21(30-2)11-9-19/h3-11,18H,12-17H2,1-2H3
InChIKeyFSXUBFLOGRYFKB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione

1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110558845) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110558845
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccccc3)=C(N3CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-18-12-15-26(16-13-18)23-22(20-6-4-3-5-7-20)24(28)27(25(23)29)17-14-19-8-10-21(30-2)11-9-19/h3-11,18H,12-17H2,1-2H3
InChIKeyFSXUBFLOGRYFKB-UHFFFAOYSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110546200
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558865
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556685
3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110556060
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897
3-(4-methylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-phenylpyrrole-2,5-dione
CID 110560151
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558876
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576381
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione (CID 110558845) is 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(c3ccccc3)=C(N3CCC(C)CC3)C2=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is FSXUBFLOGRYFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-12-15-26(16-13-18)23-22(20-6-4-3-5-7-20)24(28)27(25(23)29)17-14-19-8-10-21(30-2)11-9-19/h3-11,18H,12-17H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione?
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).