4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C27H24N4O3 — CID 110558086

IUPAC4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(OC)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C27H24N4O3/c1-3-30(17-14-19-12-15-29-16-13-19)25-24(21-6-10-23(34-2)11-7-21)26(32)31(27(25)33)22-8-4-20(18-28)5-9-22/h4-13,15-16H,3,14,17H2,1-2H3
InChIKeyWUDZFMJYSKRVIX-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.81
Rot. Bonds8

About 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110558086) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110558086
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(OC)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C27H24N4O3/c1-3-30(17-14-19-12-15-29-16-13-19)25-24(21-6-10-23(34-2)11-7-21)26(32)31(27(25)33)22-8-4-20(18-28)5-9-22/h4-13,15-16H,3,14,17H2,1-2H3
InChIKeyWUDZFMJYSKRVIX-UHFFFAOYSA-N
XLogP3.81
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.81
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

4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110545834
1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560884
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558119
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561554
1-(2,3-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557501
1-[4-(dimethylamino)phenyl]-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571794
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110556824
1-(3,5-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573340
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558085
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551554
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110558086) is 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is CCN(CCc1ccncc1)C1=C(c2ccc(OC)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is WUDZFMJYSKRVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-3-30(17-14-19-12-15-29-16-13-19)25-24(21-6-10-23(34-2)11-7-21)26(32)31(27(25)33)22-8-4-20(18-28)5-9-22/h4-13,15-16H,3,14,17H2,1-2H3.
What are the key properties of 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 452.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110558086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).