2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile

C16H20ClN3O — CID 60693018

IUPAC2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H20ClN3O/c1-16(2,12-18)20-9-7-19(8-10-20)15(21)11-13-5-3-4-6-14(13)17/h3-6H,7-11H2,1-2H3
InChIKeyIQOWGACLODCNCS-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.33
Rot. Bonds3

About 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile

2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 60693018) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
PubChem CID60693018
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H20ClN3O/c1-16(2,12-18)20-9-7-19(8-10-20)15(21)11-13-5-3-4-6-14(13)17/h3-6H,7-11H2,1-2H3
InChIKeyIQOWGACLODCNCS-UHFFFAOYSA-N
XLogP2.33
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120848013
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 81265400
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile (CID 60693018) is 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is IQOWGACLODCNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-16(2,12-18)20-9-7-19(8-10-20)15(21)11-13-5-3-4-6-14(13)17/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile?
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 305.81 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 60693018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).