1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine

C23H27NO2 — CID 66727376

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine
SMILESCc1ccccc1C1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C23H27NO2/c1-18-8-5-6-12-21(18)20-11-7-13-24(16-20)23(19-9-3-2-4-10-19)22-17-25-14-15-26-22/h2-3,5-6,8-9,12,14-15,17,20,23H,4,7,10-11,13,16H2,1H3
InChIKeyIXEZKEKIRSVVRC-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.18
Rot. Bonds4

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

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine (PubChem CID 66727376) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine
PubChem CID66727376
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine
SMILESCc1ccccc1C1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C23H27NO2/c1-18-8-5-6-12-21(18)20-11-7-13-24(16-20)23(19-9-3-2-4-10-19)22-17-25-14-15-26-22/h2-3,5-6,8-9,12,14-15,17,20,23H,4,7,10-11,13,16H2,1H3
InChIKeyIXEZKEKIRSVVRC-UHFFFAOYSA-N
XLogP5.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(2-methylphenyl)piperidine?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine (CID 66727376) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine is Cc1ccccc1C1CCCN(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-(2-methylphenyl)piperidine?
The InChIKey is IXEZKEKIRSVVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-18-8-5-6-12-21(18)20-11-7-13-24(16-20)23(19-9-3-2-4-10-19)22-17-25-14-15-26-22/h2-3,5-6,8-9,12,14-15,17,20,23H,4,7,10-11,13,16H2,1H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(2-methylphenyl)piperidine has a molecular weight of 349.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2-methylphenyl)piperidine is sourced from PubChem (CID 66727376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).