4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile

C12H23N3O — CID 63027329

IUPAC4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile
SMILESCCOC1CCN(CCC(C#N)NC)CC1
InChIInChI=1S/C12H23N3O/c1-3-16-12-5-8-15(9-6-12)7-4-11(10-13)14-2/h11-12,14H,3-9H2,1-2H3
InChIKeyFIOPRHSUJSRUDM-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.99
Rot. Bonds6

About 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile

4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile (PubChem CID 63027329) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile
PubChem CID63027329
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile
SMILESCCOC1CCN(CCC(C#N)NC)CC1
InChIInChI=1S/C12H23N3O/c1-3-16-12-5-8-15(9-6-12)7-4-11(10-13)14-2/h11-12,14H,3-9H2,1-2H3
InChIKeyFIOPRHSUJSRUDM-UHFFFAOYSA-N
XLogP0.99
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile?
The IUPAC name of 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile (CID 63027329) is 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile is CCOC1CCN(CCC(C#N)NC)CC1.
What is the InChIKey of 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile?
The InChIKey is FIOPRHSUJSRUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-16-12-5-8-15(9-6-12)7-4-11(10-13)14-2/h11-12,14H,3-9H2,1-2H3.
What are the key properties of 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile?
4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile has a molecular weight of 225.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxypiperidin-1-yl)-2-(methylamino)butanenitrile is sourced from PubChem (CID 63027329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).