1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine

C20H29NO3 — CID 90842675

IUPAC1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine
SMILESCOCC1(C)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-20(16-22-2)9-6-10-21(15-20)18(19-14-23-11-12-24-19)13-17-7-4-3-5-8-17/h3-4,7,11-12,14,18H,5-6,8-10,13,15-16H2,1-2H3
InChIKeyJXQZKZJYMCGCKZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine

1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine (PubChem CID 90842675) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine.

Molecular Properties

Compound Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine
PubChem CID90842675
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine
SMILESCOCC1(C)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-20(16-22-2)9-6-10-21(15-20)18(19-14-23-11-12-24-19)13-17-7-4-3-5-8-17/h3-4,7,11-12,14,18H,5-6,8-10,13,15-16H2,1-2H3
InChIKeyJXQZKZJYMCGCKZ-UHFFFAOYSA-N
XLogP4.13
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine?
The IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine (CID 90842675) is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine.
What is the SMILES notation for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine?
The canonical SMILES for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine is COCC1(C)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine?
The InChIKey is JXQZKZJYMCGCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(16-22-2)9-6-10-21(15-20)18(19-14-23-11-12-24-19)13-17-7-4-3-5-8-17/h3-4,7,11-12,14,18H,5-6,8-10,13,15-16H2,1-2H3.
What are the key properties of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine?
1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine has a molecular weight of 331.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpiperidine is sourced from PubChem (CID 90842675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).