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

C19H27NO3 — CID 66727056

IUPAC[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol
SMILESCCC1(CO)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-2-19(15-21)9-6-10-20(14-19)18(16-7-4-3-5-8-16)17-13-22-11-12-23-17/h3-4,7,11-13,18,21H,2,5-6,8-10,14-15H2,1H3
InChIKeyTYQPYPYECDIEQV-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.48
Rot. Bonds5

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

[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol (PubChem CID 66727056) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol
PubChem CID66727056
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol
SMILESCCC1(CO)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-2-19(15-21)9-6-10-20(14-19)18(16-7-4-3-5-8-16)17-13-22-11-12-23-17/h3-4,7,11-13,18,21H,2,5-6,8-10,14-15H2,1H3
InChIKeyTYQPYPYECDIEQV-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-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol?
The IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol (CID 66727056) is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol is 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-ethylpiperidin-3-yl]methanol?
The InChIKey is TYQPYPYECDIEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-19(15-21)9-6-10-20(14-19)18(16-7-4-3-5-8-16)17-13-22-11-12-23-17/h3-4,7,11-13,18,21H,2,5-6,8-10,14-15H2,1H3.
What are the key properties of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol?
[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-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-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol is sourced from PubChem (CID 66727056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).