[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol

C20H27NO3 — CID 66726862

IUPAC[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO3/c1-2-9-20(16-22)10-6-11-21(15-20)19(17-7-4-3-5-8-17)18-14-23-12-13-24-18/h2-4,7,12-14,19,22H,1,5-6,8-11,15-16H2
InChIKeyWMLMELAJLBCSHB-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.64
Rot. Bonds6

About [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol

[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 66726862) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID66726862
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO3/c1-2-9-20(16-22)10-6-11-21(15-20)19(17-7-4-3-5-8-17)18-14-23-12-13-24-18/h2-4,7,12-14,19,22H,1,5-6,8-11,15-16H2
InChIKeyWMLMELAJLBCSHB-UHFFFAOYSA-N
XLogP3.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol (CID 66726862) is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol is C=CCC1(CO)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]-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is WMLMELAJLBCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-9-20(16-22)10-6-11-21(15-20)19(17-7-4-3-5-8-17)18-14-23-12-13-24-18/h2-4,7,12-14,19,22H,1,5-6,8-11,15-16H2.
What are the key properties of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol?
[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 329.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 66726862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).