1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol

C16H21NO3 — CID 66727520

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol
SMILESOC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C16H21NO3/c18-14-7-4-8-17(11-14)16(13-5-2-1-3-6-13)15-12-19-9-10-20-15/h1-2,5,9-10,12,14,16,18H,3-4,6-8,11H2
InChIKeyGBMFWVQDDPFUHW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.45
Rot. Bonds3

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

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol (PubChem CID 66727520) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol
PubChem CID66727520
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol
SMILESOC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C16H21NO3/c18-14-7-4-8-17(11-14)16(13-5-2-1-3-6-13)15-12-19-9-10-20-15/h1-2,5,9-10,12,14,16,18H,3-4,6-8,11H2
InChIKeyGBMFWVQDDPFUHW-UHFFFAOYSA-N
XLogP2.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol (CID 66727520) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol is OC1CCCN(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]piperidin-3-ol?
The InChIKey is GBMFWVQDDPFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-14-7-4-8-17(11-14)16(13-5-2-1-3-6-13)15-12-19-9-10-20-15/h1-2,5,9-10,12,14,16,18H,3-4,6-8,11H2.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-ol has a molecular weight of 275.35 g/mol, XLogP of 2.45, 3 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]piperidin-3-ol is sourced from PubChem (CID 66727520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).