4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile

C25H25N3O2 — CID 110550717

IUPAC4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H25N3O2/c1-16-5-4-12-27(15-16)23-22(20-9-6-17(2)18(3)13-20)24(29)28(25(23)30)21-10-7-19(14-26)8-11-21/h6-11,13,16H,4-5,12,15H2,1-3H3
InChIKeySLZGUWJFJGRQNY-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.19
Rot. Bonds3

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

4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110550717) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110550717
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H25N3O2/c1-16-5-4-12-27(15-16)23-22(20-9-6-17(2)18(3)13-20)24(29)28(25(23)30)21-10-7-19(14-26)8-11-21/h6-11,13,16H,4-5,12,15H2,1-3H3
InChIKeySLZGUWJFJGRQNY-UHFFFAOYSA-N
XLogP4.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110550717) is 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile is Cc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is SLZGUWJFJGRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-5-4-12-27(15-16)23-22(20-9-6-17(2)18(3)13-20)24(29)28(25(23)30)21-10-7-19(14-26)8-11-21/h6-11,13,16H,4-5,12,15H2,1-3H3.
What are the key properties of 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 399.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110550717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).