4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile

C18H27N3O — CID 60543115

IUPAC4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
SMILESCN(C)CCC1CCN(CCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-20(2)10-7-16-8-11-21(12-9-16)13-14-22-18-5-3-17(15-19)4-6-18/h3-6,16H,7-14H2,1-2H3
InChIKeyAVTDSYAMFMMAGH-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.60
Rot. Bonds7

About 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile

4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile (PubChem CID 60543115) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
PubChem CID60543115
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
SMILESCN(C)CCC1CCN(CCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-20(2)10-7-16-8-11-21(12-9-16)13-14-22-18-5-3-17(15-19)4-6-18/h3-6,16H,7-14H2,1-2H3
InChIKeyAVTDSYAMFMMAGH-UHFFFAOYSA-N
XLogP2.60
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 19085444
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CID 19085451
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 115647831
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 86582279
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile (CID 60543115) is 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile is CN(C)CCC1CCN(CCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile?
The InChIKey is AVTDSYAMFMMAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-20(2)10-7-16-8-11-21(12-9-16)13-14-22-18-5-3-17(15-19)4-6-18/h3-6,16H,7-14H2,1-2H3.
What are the key properties of 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile?
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile has a molecular weight of 301.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 60543115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).