2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile

C15H19N3O — CID 67532887

IUPAC2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cccc(C(C)=O)c2C#N)CC1
InChIInChI=1S/C15H19N3O/c1-3-17-7-9-18(10-8-17)15-6-4-5-13(12(2)19)14(15)11-16/h4-6H,3,7-10H2,1-2H3
InChIKeyNGSHUEZGSLFDIC-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.90
Rot. Bonds3

About 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile

2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile (PubChem CID 67532887) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
PubChem CID67532887
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cccc(C(C)=O)c2C#N)CC1
InChIInChI=1S/C15H19N3O/c1-3-17-7-9-18(10-8-17)15-6-4-5-13(12(2)19)14(15)11-16/h4-6H,3,7-10H2,1-2H3
InChIKeyNGSHUEZGSLFDIC-UHFFFAOYSA-N
XLogP1.90
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile
CID 67532630
2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile
CID 67532640
2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
CID 11708664
1-[2-fluoro-3-(4-propylpiperazin-1-yl)phenyl]ethanone
CID 67532992
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
CID 57448035
1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanone
CID 60699160
1-[2-chloro-3-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethanone
CID 67532477
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
N-carbamoyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetamide
CID 37121528
2-(4-ethylpiperazin-1-yl)-6-methylsulfanylbenzoic acid
CID 113386120
1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone
CID 168902831

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile (CID 67532887) is 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile is CCN1CCN(c2cccc(C(C)=O)c2C#N)CC1.
What is the InChIKey of 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile?
The InChIKey is NGSHUEZGSLFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-17-7-9-18(10-8-17)15-6-4-5-13(12(2)19)14(15)11-16/h4-6H,3,7-10H2,1-2H3.
What are the key properties of 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile?
2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 67532887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).