3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile

C16H20ClN3O2 — CID 51091678

IUPAC3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-13(6-7-18)19-8-10-20(11-9-19)16(21)12-22-15-4-2-14(17)3-5-15/h2-5,13H,6,8-12H2,1H3
InChIKeyLUGYWMVKFMIGEK-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.17
Rot. Bonds5

About 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile

3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 51091678) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
PubChem CID51091678
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-13(6-7-18)19-8-10-20(11-9-19)16(21)12-22-15-4-2-14(17)3-5-15/h2-5,13H,6,8-12H2,1H3
InChIKeyLUGYWMVKFMIGEK-UHFFFAOYSA-N
XLogP2.17
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 94498307
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
CID 3251737
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile (CID 51091678) is 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile is CC(CC#N)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is LUGYWMVKFMIGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-13(6-7-18)19-8-10-20(11-9-19)16(21)12-22-15-4-2-14(17)3-5-15/h2-5,13H,6,8-12H2,1H3.
What are the key properties of 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile?
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 321.81 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 51091678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).