1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine

C17H21NO2 — CID 66727122

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C17H21NO2/c1-14-6-5-9-18(12-14)17(15-7-3-2-4-8-15)16-13-19-10-11-20-16/h2-3,6-7,10-11,13,17H,4-5,8-9,12H2,1H3
InChIKeyXSLPAZYWYIZUQJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.64
Rot. Bonds3

About 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine (PubChem CID 66727122) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine
PubChem CID66727122
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C17H21NO2/c1-14-6-5-9-18(12-14)17(15-7-3-2-4-8-15)16-13-19-10-11-20-16/h2-3,6-7,10-11,13,17H,4-5,8-9,12H2,1H3
InChIKeyXSLPAZYWYIZUQJ-UHFFFAOYSA-N
XLogP3.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine (CID 66727122) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine is CC1=CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is XSLPAZYWYIZUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-6-5-9-18(12-14)17(15-7-3-2-4-8-15)16-13-19-10-11-20-16/h2-3,6-7,10-11,13,17H,4-5,8-9,12H2,1H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 271.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 66727122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).