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

C18H25NO3 — CID 66726913

IUPAC[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol
SMILESCC1(CO)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H25NO3/c1-18(14-20)8-5-9-19(13-18)17(15-6-3-2-4-7-15)16-12-21-10-11-22-16/h2-3,6,10-12,17,20H,4-5,7-9,13-14H2,1H3
InChIKeyPTXVGJYTJAASHW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.09
Rot. Bonds4

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

[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol (PubChem CID 66726913) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol
PubChem CID66726913
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol
SMILESCC1(CO)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H25NO3/c1-18(14-20)8-5-9-19(13-18)17(15-6-3-2-4-7-15)16-12-21-10-11-22-16/h2-3,6,10-12,17,20H,4-5,7-9,13-14H2,1H3
InChIKeyPTXVGJYTJAASHW-UHFFFAOYSA-N
XLogP3.09
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol 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]-3-methylpiperidin-3-yl]methanol?
The IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol (CID 66726913) is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol is CC1(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-methylpiperidin-3-yl]methanol?
The InChIKey is PTXVGJYTJAASHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(14-20)8-5-9-19(13-18)17(15-6-3-2-4-7-15)16-12-21-10-11-22-16/h2-3,6,10-12,17,20H,4-5,7-9,13-14H2,1H3.
What are the key properties of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol?
[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methanol has a molecular weight of 303.40 g/mol, XLogP of 3.09, 4 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-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 66726913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).