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

C19H27NO3 — CID 91098573

IUPAC[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol
SMILESCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-19(15-21)8-5-9-20(14-19)17(18-13-22-10-11-23-18)12-16-6-3-2-4-7-16/h2-3,6,10-11,13,17,21H,4-5,7-9,12,14-15H2,1H3
InChIKeyBKNODTIVEIFMJO-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.48
Rot. Bonds5

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

[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol (PubChem CID 91098573) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol
PubChem CID91098573
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol
SMILESCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-19(15-21)8-5-9-20(14-19)17(18-13-22-10-11-23-18)12-16-6-3-2-4-7-16/h2-3,6,10-11,13,17,21H,4-5,7-9,12,14-15H2,1H3
InChIKeyBKNODTIVEIFMJO-UHFFFAOYSA-N
XLogP3.48
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.48
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-methylpiperidin-3-yl]methanol?
The IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol (CID 91098573) is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-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-methylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol is CC1(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-methylpiperidin-3-yl]methanol?
The InChIKey is BKNODTIVEIFMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(15-21)8-5-9-20(14-19)17(18-13-22-10-11-23-18)12-16-6-3-2-4-7-16/h2-3,6,10-11,13,17,21H,4-5,7-9,12,14-15H2,1H3.
What are the key properties of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol?
[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-methylpiperidin-3-yl]methanol has a molecular weight of 317.43 g/mol, XLogP of 3.48, 5 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-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 91098573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).