4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile

C17H23N3O2 — CID 133458273

IUPAC4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
SMILESCCC(O)CN1CCN(c2cc(C(C)=O)ccc2C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-3-16(22)12-19-6-8-20(9-7-19)17-10-14(13(2)21)4-5-15(17)11-18/h4-5,10,16,22H,3,6-9,12H2,1-2H3
InChIKeyFOBZVMDTZAHOGI-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.65
Rot. Bonds5

About 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile

4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile (PubChem CID 133458273) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
PubChem CID133458273
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
SMILESCCC(O)CN1CCN(c2cc(C(C)=O)ccc2C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-3-16(22)12-19-6-8-20(9-7-19)17-10-14(13(2)21)4-5-15(17)11-18/h4-5,10,16,22H,3,6-9,12H2,1-2H3
InChIKeyFOBZVMDTZAHOGI-UHFFFAOYSA-N
XLogP1.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 133456890
4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 133443314
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
4-acetyl-2-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
CID 133457691
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile (CID 133458273) is 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile is CCC(O)CN1CCN(c2cc(C(C)=O)ccc2C#N)CC1.
What is the InChIKey of 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile?
The InChIKey is FOBZVMDTZAHOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-16(22)12-19-6-8-20(9-7-19)17-10-14(13(2)21)4-5-15(17)11-18/h4-5,10,16,22H,3,6-9,12H2,1-2H3.
What are the key properties of 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133458273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).