2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile

C14H17Cl2N3O — CID 83979913

IUPAC2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile
SMILESCCOc1c(Cl)cc(C(C#N)N2CCNCC2)cc1Cl
InChIInChI=1S/C14H17Cl2N3O/c1-2-20-14-11(15)7-10(8-12(14)16)13(9-17)19-5-3-18-4-6-19/h7-8,13,18H,2-6H2,1H3
InChIKeySDWLKIJDMCZTAH-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.86
Rot. Bonds4

About 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile

2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile (PubChem CID 83979913) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile
PubChem CID83979913
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile
SMILESCCOc1c(Cl)cc(C(C#N)N2CCNCC2)cc1Cl
InChIInChI=1S/C14H17Cl2N3O/c1-2-20-14-11(15)7-10(8-12(14)16)13(9-17)19-5-3-18-4-6-19/h7-8,13,18H,2-6H2,1H3
InChIKeySDWLKIJDMCZTAH-UHFFFAOYSA-N
XLogP2.86
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540418
2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979815
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171167386
2-(3-chloro-4-propan-2-yloxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979892
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
CID 171177883
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile (CID 83979913) is 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile is CCOc1c(Cl)cc(C(C#N)N2CCNCC2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile?
The InChIKey is SDWLKIJDMCZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-2-20-14-11(15)7-10(8-12(14)16)13(9-17)19-5-3-18-4-6-19/h7-8,13,18H,2-6H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile?
2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile has a molecular weight of 314.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-ethoxyphenyl)-2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 83979913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).