2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile

C23H20N4O2 — CID 68794224

IUPAC2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2C#N)N(C)C(=O)C1=Cc1ccccc1C#N
InChIInChI=1S/C23H20N4O2/c1-23(13-17-9-5-7-11-19(17)15-25)22(29)26(2)20(21(28)27(23)3)12-16-8-4-6-10-18(16)14-24/h4-12H,13H2,1-3H3
InChIKeyKCESNNJOBJFWHR-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.70
Rot. Bonds3

About 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile

2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile (PubChem CID 68794224) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile
PubChem CID68794224
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile
SMILESCN1C(=O)C(C)(Cc2ccccc2C#N)N(C)C(=O)C1=Cc1ccccc1C#N
InChIInChI=1S/C23H20N4O2/c1-23(13-17-9-5-7-11-19(17)15-25)22(29)26(2)20(21(28)27(23)3)12-16-8-4-6-10-18(16)14-24/h4-12H,13H2,1-3H3
InChIKeyKCESNNJOBJFWHR-UHFFFAOYSA-N
XLogP2.70
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile (CID 68794224) is 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile is CN1C(=O)C(C)(Cc2ccccc2C#N)N(C)C(=O)C1=Cc1ccccc1C#N.
What is the InChIKey of 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile?
The InChIKey is KCESNNJOBJFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-23(13-17-9-5-7-11-19(17)15-25)22(29)26(2)20(21(28)27(23)3)12-16-8-4-6-10-18(16)14-24/h4-12H,13H2,1-3H3.
What are the key properties of 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile?
2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-cyanophenyl)methylidene]-1,2,4-trimethyl-3,6-dioxopiperazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 68794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).