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

C16H23N3O2 — CID 82888429

IUPAC3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C16H23N3O2/c1-3-20-16-12-14(13-17)4-5-15(16)21-11-10-19-8-6-18(2)7-9-19/h4-5,12H,3,6-11H2,1-2H3
InChIKeyMYBPJLXFZOMMGZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.58
Rot. Bonds6

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

3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 82888429) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
PubChem CID82888429
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C16H23N3O2/c1-3-20-16-12-14(13-17)4-5-15(16)21-11-10-19-8-6-18(2)7-9-19/h4-5,12H,3,6-11H2,1-2H3
InChIKeyMYBPJLXFZOMMGZ-UHFFFAOYSA-N
XLogP1.58
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 107663227
3-ethoxy-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzonitrile
CID 61388215
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281
3-ethoxy-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]benzonitrile
CID 47160324
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile (CID 82888429) is 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile is CCOc1cc(C#N)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is MYBPJLXFZOMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-20-16-12-14(13-17)4-5-15(16)21-11-10-19-8-6-18(2)7-9-19/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 82888429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).