3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile

C22H27N3O3 — CID 55832411

IUPAC3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESCOc1ccc(CN2CCN(CCOc3cccc(C#N)c3)CC2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-26-21-7-6-19(15-22(21)27-2)17-25-10-8-24(9-11-25)12-13-28-20-5-3-4-18(14-20)16-23/h3-7,14-15H,8-13,17H2,1-2H3
InChIKeyHHTUWFGQGNFLPS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.77
Rot. Bonds8

About 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile

3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 55832411) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
PubChem CID55832411
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESCOc1ccc(CN2CCN(CCOc3cccc(C#N)c3)CC2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-26-21-7-6-19(15-22(21)27-2)17-25-10-8-24(9-11-25)12-13-28-20-5-3-4-18(14-20)16-23/h3-7,14-15H,8-13,17H2,1-2H3
InChIKeyHHTUWFGQGNFLPS-UHFFFAOYSA-N
XLogP2.77
TPSA57.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113109998
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile (CID 55832411) is 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile is COc1ccc(CN2CCN(CCOc3cccc(C#N)c3)CC2)cc1OC.
What is the InChIKey of 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is HHTUWFGQGNFLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-26-21-7-6-19(15-22(21)27-2)17-25-10-8-24(9-11-25)12-13-28-20-5-3-4-18(14-20)16-23/h3-7,14-15H,8-13,17H2,1-2H3.
What are the key properties of 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 55832411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).