3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile

C13H22N2O — CID 62734025

IUPAC3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCCC1(C)CCN(C(=O)C(C)(C)C#N)CC1
InChIInChI=1S/C13H22N2O/c1-5-13(4)6-8-15(9-7-13)11(16)12(2,3)10-14/h5-9H2,1-4H3
InChIKeyCXKRZJFQLJDWOW-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.57
Rot. Bonds2

About 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile

3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 62734025) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID62734025
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCCC1(C)CCN(C(=O)C(C)(C)C#N)CC1
InChIInChI=1S/C13H22N2O/c1-5-13(4)6-8-15(9-7-13)11(16)12(2,3)10-14/h5-9H2,1-4H3
InChIKeyCXKRZJFQLJDWOW-UHFFFAOYSA-N
XLogP2.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile (CID 62734025) is 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile is CCC1(C)CCN(C(=O)C(C)(C)C#N)CC1.
What is the InChIKey of 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is CXKRZJFQLJDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-13(4)6-8-15(9-7-13)11(16)12(2,3)10-14/h5-9H2,1-4H3.
What are the key properties of 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 62734025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).