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

C20H29NO3 — CID 66727289

IUPAC2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol
SMILESCC(C)(O)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-19(2,22)20(3)10-7-11-21(15-20)18(16-8-5-4-6-9-16)17-14-23-12-13-24-17/h4-5,8,12-14,18,22H,6-7,9-11,15H2,1-3H3
InChIKeyMCYGUWMCODFAIU-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.86
Rot. Bonds4

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

2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol (PubChem CID 66727289) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol
PubChem CID66727289
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol
SMILESCC(C)(O)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-19(2,22)20(3)10-7-11-21(15-20)18(16-8-5-4-6-9-16)17-14-23-12-13-24-17/h4-5,8,12-14,18,22H,6-7,9-11,15H2,1-3H3
InChIKeyMCYGUWMCODFAIU-UHFFFAOYSA-N
XLogP3.86
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol (CID 66727289) is 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol is CC(C)(O)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol?
The InChIKey is MCYGUWMCODFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-19(2,22)20(3)10-7-11-21(15-20)18(16-8-5-4-6-9-16)17-14-23-12-13-24-17/h4-5,8,12-14,18,22H,6-7,9-11,15H2,1-3H3.
What are the key properties of 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol?
2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol has a molecular weight of 331.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]propan-2-ol is sourced from PubChem (CID 66727289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).