2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile

C17H24ClN3O — CID 112540347

IUPAC2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C)C(CC)C2)cc1Cl
InChIInChI=1S/C17H24ClN3O/c1-4-14-12-21(9-8-20(14)3)16(11-19)13-6-7-17(22-5-2)15(18)10-13/h6-7,10,14,16H,4-5,8-9,12H2,1-3H3
InChIKeyLYMUUVHIHVFAHF-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.33
Rot. Bonds5

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

2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540347) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
PubChem CID112540347
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C)C(CC)C2)cc1Cl
InChIInChI=1S/C17H24ClN3O/c1-4-14-12-21(9-8-20(14)3)16(11-19)13-6-7-17(22-5-2)15(18)10-13/h6-7,10,14,16H,4-5,8-9,12H2,1-3H3
InChIKeyLYMUUVHIHVFAHF-UHFFFAOYSA-N
XLogP3.33
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540393
2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539891
2-(3-bromo-4-hydroxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540212
2-(3,4-diethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 83979576
2-(3-chloro-4-propoxyphenyl)-2-piperazin-1-ylacetonitrile
CID 83979815
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539610
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540418
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 116955010

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile (CID 112540347) is 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile is CCOc1ccc(C(C#N)N2CCN(C)C(CC)C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is LYMUUVHIHVFAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-4-14-12-21(9-8-20(14)3)16(11-19)13-6-7-17(22-5-2)15(18)10-13/h6-7,10,14,16H,4-5,8-9,12H2,1-3H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 321.85 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).