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

C16H21N3O — CID 67532630

IUPAC2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile
SMILESCCCN1CCN(c2cccc(C(C)=O)c2C#N)CC1
InChIInChI=1S/C16H21N3O/c1-3-7-18-8-10-19(11-9-18)16-6-4-5-14(13(2)20)15(16)12-17/h4-6H,3,7-11H2,1-2H3
InChIKeyCWTDJGBOUBNPMQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds4

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

2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile (PubChem CID 67532630) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile
PubChem CID67532630
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile
SMILESCCCN1CCN(c2cccc(C(C)=O)c2C#N)CC1
InChIInChI=1S/C16H21N3O/c1-3-7-18-8-10-19(11-9-18)16-6-4-5-14(13(2)20)15(16)12-17/h4-6H,3,7-11H2,1-2H3
InChIKeyCWTDJGBOUBNPMQ-UHFFFAOYSA-N
XLogP2.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-6-(4-ethylpiperazin-1-yl)benzonitrile
CID 67532887
1-[2-fluoro-3-(4-propylpiperazin-1-yl)phenyl]ethanone
CID 67532992
2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile
CID 67532640
1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanone
CID 60699160
1-[3-(4-hexylpiperazin-1-yl)-2-prop-1-en-2-ylphenyl]ethanone
CID 168902831
2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
CID 11708664
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
N'-hydroxy-2-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 43199964
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
N-carbamoyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetamide
CID 37121528
4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid
CID 57323023

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile (CID 67532630) is 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile is CCCN1CCN(c2cccc(C(C)=O)c2C#N)CC1.
What is the InChIKey of 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile?
The InChIKey is CWTDJGBOUBNPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-7-18-8-10-19(11-9-18)16-6-4-5-14(13(2)20)15(16)12-17/h4-6H,3,7-11H2,1-2H3.
What are the key properties of 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile?
2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 67532630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).