(E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile

C23H38N2 — CID 146285675

IUPAC(E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile
SMILESCCCC/C(C)=C(/C#N)C1=C(C)CC(C)(C)N(CC2CCCCC2)C1
InChIInChI=1S/C23H38N2/c1-6-7-11-18(2)21(15-24)22-17-25(23(4,5)14-19(22)3)16-20-12-9-8-10-13-20/h20H,6-14,16-17H2,1-5H3/b21-18-
InChIKeyZLLPFPZQENEXMZ-UZYVYHOESA-N
MW342.57 g/mol
LogP6.40
Rot. Bonds6

About (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile

(E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile (PubChem CID 146285675) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile
PubChem CID146285675
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name(E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile
SMILESCCCC/C(C)=C(/C#N)C1=C(C)CC(C)(C)N(CC2CCCCC2)C1
InChIInChI=1S/C23H38N2/c1-6-7-11-18(2)21(15-24)22-17-25(23(4,5)14-19(22)3)16-20-12-9-8-10-13-20/h20H,6-14,16-17H2,1-5H3/b21-18-
InChIKeyZLLPFPZQENEXMZ-UZYVYHOESA-N
XLogP6.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.40
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 (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile?
The IUPAC name of (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile (CID 146285675) is (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile.
What is the SMILES notation for (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile?
The canonical SMILES for (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile is CCCC/C(C)=C(/C#N)C1=C(C)CC(C)(C)N(CC2CCCCC2)C1.
What is the InChIKey of (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile?
The InChIKey is ZLLPFPZQENEXMZ-UZYVYHOESA-N. The full InChI is InChI=1S/C23H38N2/c1-6-7-11-18(2)21(15-24)22-17-25(23(4,5)14-19(22)3)16-20-12-9-8-10-13-20/h20H,6-14,16-17H2,1-5H3/b21-18-.
What are the key properties of (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile?
(E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile has a molecular weight of 342.57 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(cyclohexylmethyl)-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-methylhept-2-enenitrile is sourced from PubChem (CID 146285675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).