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

C20H27NO4 — CID 66727207

IUPAC[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate
SMILESCC(=O)OCC1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-16(22)25-15-20(2)9-6-10-21(14-20)19(17-7-4-3-5-8-17)18-13-23-11-12-24-18/h3-4,7,11-13,19H,5-6,8-10,14-15H2,1-2H3
InChIKeyOAYZCCXHNOIAQS-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.66
Rot. Bonds5

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

[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate (PubChem CID 66727207) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate
PubChem CID66727207
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate
SMILESCC(=O)OCC1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-16(22)25-15-20(2)9-6-10-21(14-20)19(17-7-4-3-5-8-17)18-13-23-11-12-24-18/h3-4,7,11-13,19H,5-6,8-10,14-15H2,1-2H3
InChIKeyOAYZCCXHNOIAQS-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylpiperidin-3-yl]methyl acetate?
The IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate (CID 66727207) is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate.
What is the SMILES notation for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate?
The canonical SMILES for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate is CC(=O)OCC1(C)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]methyl acetate?
The InChIKey is OAYZCCXHNOIAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-16(22)25-15-20(2)9-6-10-21(14-20)19(17-7-4-3-5-8-17)18-13-23-11-12-24-18/h3-4,7,11-13,19H,5-6,8-10,14-15H2,1-2H3.
What are the key properties of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate?
[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidin-3-yl]methyl acetate has a molecular weight of 345.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]methyl acetate is sourced from PubChem (CID 66727207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).