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

C16H21N3O2 — CID 133466286

IUPAC4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
SMILESCOCCN1CCN(c2cc(C(C)=O)ccc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-13(20)14-3-4-15(12-17)16(11-14)19-7-5-18(6-8-19)9-10-21-2/h3-4,11H,5-10H2,1-2H3
InChIKeySOBGUOUBUAARNE-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.53
Rot. Bonds5

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

4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile (PubChem CID 133466286) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
PubChem CID133466286
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
SMILESCOCCN1CCN(c2cc(C(C)=O)ccc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-13(20)14-3-4-15(12-17)16(11-14)19-7-5-18(6-8-19)9-10-21-2/h3-4,11H,5-10H2,1-2H3
InChIKeySOBGUOUBUAARNE-UHFFFAOYSA-N
XLogP1.53
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133443326
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
4-acetyl-2-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 133456890
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile (CID 133466286) is 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile is COCCN1CCN(c2cc(C(C)=O)ccc2C#N)CC1.
What is the InChIKey of 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
The InChIKey is SOBGUOUBUAARNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(20)14-3-4-15(12-17)16(11-14)19-7-5-18(6-8-19)9-10-21-2/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133466286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).