1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine

C19H27NO3 — CID 66727114

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine
SMILESCOCC1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-19(15-21-2)9-6-10-20(14-19)18(16-7-4-3-5-8-16)17-13-22-11-12-23-17/h3-4,7,11-13,18H,5-6,8-10,14-15H2,1-2H3
InChIKeyIFTOLOQIRLCTTL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.74
Rot. Bonds5

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

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine (PubChem CID 66727114) 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-(methoxymethyl)-3-methylpiperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine
PubChem CID66727114
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine
SMILESCOCC1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-19(15-21-2)9-6-10-20(14-19)18(16-7-4-3-5-8-16)17-13-22-11-12-23-17/h3-4,7,11-13,18H,5-6,8-10,14-15H2,1-2H3
InChIKeyIFTOLOQIRLCTTL-UHFFFAOYSA-N
XLogP3.74
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
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-(methoxymethyl)-3-methylpiperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine (CID 66727114) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine is COCC1(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-(methoxymethyl)-3-methylpiperidine?
The InChIKey is IFTOLOQIRLCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(15-21-2)9-6-10-20(14-19)18(16-7-4-3-5-8-16)17-13-22-11-12-23-17/h3-4,7,11-13,18H,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-(methoxymethyl)-3-methylpiperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(methoxymethyl)-3-methylpiperidine has a molecular weight of 317.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 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-(methoxymethyl)-3-methylpiperidine is sourced from PubChem (CID 66727114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).