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

C16H23N3O — CID 43288713

IUPAC3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
SMILESCN1CCC(N(C)CCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H23N3O/c1-18-8-6-15(7-9-18)19(2)10-11-20-16-5-3-4-14(12-16)13-17/h3-5,12,15H,6-11H2,1-2H3
InChIKeyMEOXTGSVXVJPML-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.96
Rot. Bonds5

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

3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile (PubChem CID 43288713) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
PubChem CID43288713
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
SMILESCN1CCC(N(C)CCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H23N3O/c1-18-8-6-15(7-9-18)19(2)10-11-20-16-5-3-4-14(12-16)13-17/h3-5,12,15H,6-11H2,1-2H3
InChIKeyMEOXTGSVXVJPML-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

3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
CID 60969988
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-[2-[methyl-(2-methyloxolan-3-yl)amino]ethoxy]benzonitrile
CID 82738529
N,1-dimethyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine;ethane
CID 144962995
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile (CID 43288713) is 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile is CN1CCC(N(C)CCOc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile?
The InChIKey is MEOXTGSVXVJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18-8-6-15(7-9-18)19(2)10-11-20-16-5-3-4-14(12-16)13-17/h3-5,12,15H,6-11H2,1-2H3.
What are the key properties of 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile?
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]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 3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 43288713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).