[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol

C20H29NO3 — CID 91000501

IUPAC[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol
SMILESCCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-2-20(16-22)9-6-10-21(15-20)18(19-14-23-11-12-24-19)13-17-7-4-3-5-8-17/h3-4,7,11-12,14,18,22H,2,5-6,8-10,13,15-16H2,1H3
InChIKeyKPLYJNLTNGHIPG-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.87
Rot. Bonds6

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

[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol (PubChem CID 91000501) 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-ethylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol
PubChem CID91000501
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol
SMILESCCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-2-20(16-22)9-6-10-21(15-20)18(19-14-23-11-12-24-19)13-17-7-4-3-5-8-17/h3-4,7,11-12,14,18,22H,2,5-6,8-10,13,15-16H2,1H3
InChIKeyKPLYJNLTNGHIPG-UHFFFAOYSA-N
XLogP3.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-ethylpiperidin-3-yl]methanol?
The IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol (CID 91000501) is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol is CCC1(CO)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-ethylpiperidin-3-yl]methanol?
The InChIKey is KPLYJNLTNGHIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-20(16-22)9-6-10-21(15-20)18(19-14-23-11-12-24-19)13-17-7-4-3-5-8-17/h3-4,7,11-12,14,18,22H,2,5-6,8-10,13,15-16H2,1H3.
What are the key properties of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol?
[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidin-3-yl]methanol has a molecular weight of 331.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 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-ethylpiperidin-3-yl]methanol is sourced from PubChem (CID 91000501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).