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

C15H21N3O — CID 107663227

IUPAC4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C15H21N3O/c1-13-3-4-14(12-16)11-15(13)19-10-9-18-7-5-17(2)6-8-18/h3-4,11H,5-10H2,1-2H3
InChIKeyVRCVJBFKEHZNSJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.49
Rot. Bonds4

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

4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 107663227) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
PubChem CID107663227
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C15H21N3O/c1-13-3-4-14(12-16)11-15(13)19-10-9-18-7-5-17(2)6-8-18/h3-4,11H,5-10H2,1-2H3
InChIKeyVRCVJBFKEHZNSJ-UHFFFAOYSA-N
XLogP1.49
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
4-methyl-3-(2-pyrazol-1-ylethoxy)benzonitrile
CID 113256433
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile
CID 157092292
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281
3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 114675731
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 107663250

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile (CID 107663227) is 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile is Cc1ccc(C#N)cc1OCCN1CCN(C)CC1.
What is the InChIKey of 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is VRCVJBFKEHZNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13-3-4-14(12-16)11-15(13)19-10-9-18-7-5-17(2)6-8-18/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile?
4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 107663227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).