2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine

C18H24N2O2 — CID 91214620

IUPAC2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine
SMILESC1=CCCC(CC(NCC2=CCCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C18H24N2O2/c1-2-5-15(6-3-1)11-17(18-14-21-9-10-22-18)20-13-16-7-4-8-19-12-16/h1-2,5,7,9-10,14,17,19-20H,3-4,6,8,11-13H2
InChIKeyDMPLYQRUMLAJAH-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.89
Rot. Bonds6

About 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine

2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine (PubChem CID 91214620) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine
PubChem CID91214620
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine
SMILESC1=CCCC(CC(NCC2=CCCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C18H24N2O2/c1-2-5-15(6-3-1)11-17(18-14-21-9-10-22-18)20-13-16-7-4-8-19-12-16/h1-2,5,7,9-10,14,17,19-20H,3-4,6,8,11-13H2
InChIKeyDMPLYQRUMLAJAH-UHFFFAOYSA-N
XLogP2.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-methylpiperidin-4-amine
CID 66746280
(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(piperidin-3-ylmethyl)methanamine
CID 67065381
1-[Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine
CID 68527248
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
CID 68668840
1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine
CID 68746131
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine
CID 68747443
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-methylpiperidin-4-amine
CID 90941848
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(piperidin-3-ylmethyl)ethanamine
CID 90967186
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine
CID 91259682
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide
CID 91278827
2-[4-[[2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]piperidin-4-yl]ethanol
CID 91298359
1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-5-methyl-3,6-dihydro-2H-pyridine
CID 91315062

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine (CID 91214620) is 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine is C1=CCCC(CC(NCC2=CCCNC2)C2=COC=CO2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine?
The InChIKey is DMPLYQRUMLAJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-5-15(6-3-1)11-17(18-14-21-9-10-22-18)20-13-16-7-4-8-19-12-16/h1-2,5,7,9-10,14,17,19-20H,3-4,6,8,11-13H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine?
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine has a molecular weight of 300.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine is sourced from PubChem (CID 91214620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).