2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile

C21H34N2 — CID 139353525

IUPAC2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile
SMILESC=C(CCC)CCC(C#N)C1=C(C)CCN(C2CCCCC2)C1
InChIInChI=1S/C21H34N2/c1-4-8-17(2)11-12-19(15-22)21-16-23(14-13-18(21)3)20-9-6-5-7-10-20/h19-20H,2,4-14,16H2,1,3H3
InChIKeyKTUKIQXMJGWNGM-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.62
Rot. Bonds7

About 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile

2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile (PubChem CID 139353525) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile.

Molecular Properties

Compound Name2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile
PubChem CID139353525
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile
SMILESC=C(CCC)CCC(C#N)C1=C(C)CCN(C2CCCCC2)C1
InChIInChI=1S/C21H34N2/c1-4-8-17(2)11-12-19(15-22)21-16-23(14-13-18(21)3)20-9-6-5-7-10-20/h19-20H,2,4-14,16H2,1,3H3
InChIKeyKTUKIQXMJGWNGM-UHFFFAOYSA-N
XLogP5.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile?
The IUPAC name of 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile (CID 139353525) is 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile.
What is the SMILES notation for 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile?
The canonical SMILES for 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile is C=C(CCC)CCC(C#N)C1=C(C)CCN(C2CCCCC2)C1.
What is the InChIKey of 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile?
The InChIKey is KTUKIQXMJGWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-4-8-17(2)11-12-19(15-22)21-16-23(14-13-18(21)3)20-9-6-5-7-10-20/h19-20H,2,4-14,16H2,1,3H3.
What are the key properties of 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile?
2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile has a molecular weight of 314.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-methylideneoctanenitrile is sourced from PubChem (CID 139353525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).