2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile

C18H28N2 — CID 146285709

IUPAC2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile
SMILESCC(C)=C(C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C18H28N2/c1-14(2)17(11-19)18-13-20(10-9-15(18)3)12-16-7-5-4-6-8-16/h16H,4-10,12-13H2,1-3H3
InChIKeyVZXPINNBQMLCLT-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.45
Rot. Bonds3

About 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile

2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile (PubChem CID 146285709) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile
PubChem CID146285709
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile
SMILESCC(C)=C(C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C18H28N2/c1-14(2)17(11-19)18-13-20(10-9-15(18)3)12-16-7-5-4-6-8-16/h16H,4-10,12-13H2,1-3H3
InChIKeyVZXPINNBQMLCLT-UHFFFAOYSA-N
XLogP4.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile?
The IUPAC name of 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile (CID 146285709) is 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile?
The canonical SMILES for 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile is CC(C)=C(C#N)C1=C(C)CCN(CC2CCCCC2)C1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile?
The InChIKey is VZXPINNBQMLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-14(2)17(11-19)18-13-20(10-9-15(18)3)12-16-7-5-4-6-8-16/h16H,4-10,12-13H2,1-3H3.
What are the key properties of 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile?
2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile has a molecular weight of 272.44 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-methylbut-2-enenitrile is sourced from PubChem (CID 146285709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).