4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile

C16H23N3O — CID 63610370

IUPAC4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCCN1CCN(CCOc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C16H23N3O/c1-3-19-9-8-18(13-14(19)2)10-11-20-16-6-4-15(12-17)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyILMQXJHHCDWWQL-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.96
Rot. Bonds5

About 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile

4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 63610370) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile
PubChem CID63610370
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCCN1CCN(CCOc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C16H23N3O/c1-3-19-9-8-18(13-14(19)2)10-11-20-16-6-4-15(12-17)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3
InChIKeyILMQXJHHCDWWQL-UHFFFAOYSA-N
XLogP1.96
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(4-ethyl-3-methylpiperazin-1-yl)propoxy]phenyl]methanamine
CID 63604530
4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]benzonitrile
CID 92983510
(2R)-1-(2-methoxyethyl)-4-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperazine
CID 95350389
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 115647831
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile (CID 63610370) is 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile is CCN1CCN(CCOc2ccc(C#N)cc2)CC1C.
What is the InChIKey of 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is ILMQXJHHCDWWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-19-9-8-18(13-14(19)2)10-11-20-16-6-4-15(12-17)5-7-16/h4-7,14H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile?
4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63610370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).