4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile

C20H17Cl2N3O2 — CID 133456096

IUPAC4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H17Cl2N3O2/c1-13(26)16-4-2-14(12-23)10-19(16)24-6-8-25(9-7-24)20(27)17-5-3-15(21)11-18(17)22/h2-5,10-11H,6-9H2,1H3
InChIKeyVNWIZJLFFQYFKU-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.03
Rot. Bonds3

About 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile

4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 133456096) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID133456096
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H17Cl2N3O2/c1-13(26)16-4-2-14(12-23)10-19(16)24-6-8-25(9-7-24)20(27)17-5-3-15(21)11-18(17)22/h2-5,10-11H,6-9H2,1H3
InChIKeyVNWIZJLFFQYFKU-UHFFFAOYSA-N
XLogP4.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645070
4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
CID 133456802
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 133458447
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133456127
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317244
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile (CID 133456096) is 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is VNWIZJLFFQYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c1-13(26)16-4-2-14(12-23)10-19(16)24-6-8-25(9-7-24)20(27)17-5-3-15(21)11-18(17)22/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile?
4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 402.28 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133456096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).