4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile

C25H26N4O3 — CID 110558085

IUPAC4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H26N4O3/c1-27-14-12-19(13-15-27)28(2)23-22(18-6-10-21(32-3)11-7-18)24(30)29(25(23)31)20-8-4-17(16-26)5-9-20/h4-11,19H,12-15H2,1-3H3
InChIKeyQZHLNUFFXACSEG-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.88
Rot. Bonds5

About 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110558085) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110558085
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H26N4O3/c1-27-14-12-19(13-15-27)28(2)23-22(18-6-10-21(32-3)11-7-18)24(30)29(25(23)31)20-8-4-17(16-26)5-9-20/h4-11,19H,12-15H2,1-3H3
InChIKeyQZHLNUFFXACSEG-UHFFFAOYSA-N
XLogP2.88
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110547650
3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621
1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110558728
1-(2,5-dimethoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573666
1-(4-chlorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545214
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110543280
1-(3-chloro-4-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574378
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545929
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110555926
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558086
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110570872
N-[4-[3-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]phenyl]acetamide
CID 110561327

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110558085) is 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile is COc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is QZHLNUFFXACSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-27-14-12-19(13-15-27)28(2)23-22(18-6-10-21(32-3)11-7-18)24(30)29(25(23)31)20-8-4-17(16-26)5-9-20/h4-11,19H,12-15H2,1-3H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110558085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).