2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile

C15H20ClN3 — CID 112539251

IUPAC2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
SMILESCCN1CCN(C(C#N)c2cccc(Cl)c2)C(C)C1
InChIInChI=1S/C15H20ClN3/c1-3-18-7-8-19(12(2)11-18)15(10-17)13-5-4-6-14(16)9-13/h4-6,9,12,15H,3,7-8,11H2,1-2H3
InChIKeyIXSFIXCEEZJTFL-UHFFFAOYSA-N
MW277.80 g/mol
LogP2.93
Rot. Bonds3

About 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile

2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile (PubChem CID 112539251) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
PubChem CID112539251
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
SMILESCCN1CCN(C(C#N)c2cccc(Cl)c2)C(C)C1
InChIInChI=1S/C15H20ClN3/c1-3-18-7-8-19(12(2)11-18)15(10-17)13-5-4-6-14(16)9-13/h4-6,9,12,15H,3,7-8,11H2,1-2H3
InChIKeyIXSFIXCEEZJTFL-UHFFFAOYSA-N
XLogP2.93
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112540314
2-(3-chlorophenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
CID 112539255
2-(2,6-dichlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)ethanol
CID 112539285
2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83977772
2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540199
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
2-(2,6-dichlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetic acid
CID 83977850
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 82511750
2-(3-chlorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350143
2-(3-chloro-4-ethoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)ethanamine
CID 83979851

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile (CID 112539251) is 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile is CCN1CCN(C(C#N)c2cccc(Cl)c2)C(C)C1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
The InChIKey is IXSFIXCEEZJTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-18-7-8-19(12(2)11-18)15(10-17)13-5-4-6-14(16)9-13/h4-6,9,12,15H,3,7-8,11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile?
2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile has a molecular weight of 277.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).