2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile

C16H21N3O2 — CID 63337514

IUPAC2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-14(12-17)18-8-10-19(11-9-18)16(20)13-21-15-6-4-3-5-7-15/h3-7,14H,2,8-11,13H2,1H3
InChIKeyFDWSOFOHDJMQRJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.51
Rot. Bonds5

About 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile

2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile (PubChem CID 63337514) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
PubChem CID63337514
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C16H21N3O2/c1-2-14(12-17)18-8-10-19(11-9-18)16(20)13-21-15-6-4-3-5-7-15/h3-7,14H,2,8-11,13H2,1H3
InChIKeyFDWSOFOHDJMQRJ-UHFFFAOYSA-N
XLogP1.51
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile (CID 63337514) is 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile?
The InChIKey is FDWSOFOHDJMQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-14(12-17)18-8-10-19(11-9-18)16(20)13-21-15-6-4-3-5-7-15/h3-7,14H,2,8-11,13H2,1H3.
What are the key properties of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile?
2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile has a molecular weight of 287.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).