1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine

C22H27N3O3 — CID 69226019

IUPAC1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine
SMILESCc1ncccc1OCCN1CCN(C2=COC(C3=CC=CCC3)=CO2)CC1
InChIInChI=1S/C22H27N3O3/c1-18-20(8-5-9-23-18)26-15-14-24-10-12-25(13-11-24)22-17-27-21(16-28-22)19-6-3-2-4-7-19/h2-3,5-6,8-9,16-17H,4,7,10-15H2,1H3
InChIKeyMEGKQQNOYSLMMH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.35
Rot. Bonds6

About 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine

1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine (PubChem CID 69226019) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine.

Molecular Properties

Compound Name1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine
PubChem CID69226019
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine
SMILESCc1ncccc1OCCN1CCN(C2=COC(C3=CC=CCC3)=CO2)CC1
InChIInChI=1S/C22H27N3O3/c1-18-20(8-5-9-23-18)26-15-14-24-10-12-25(13-11-24)22-17-27-21(16-28-22)19-6-3-2-4-7-19/h2-3,5-6,8-9,16-17H,4,7,10-15H2,1H3
InChIKeyMEGKQQNOYSLMMH-UHFFFAOYSA-N
XLogP3.35
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine?
The IUPAC name of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine (CID 69226019) is 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine.
What is the SMILES notation for 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine?
The canonical SMILES for 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine is Cc1ncccc1OCCN1CCN(C2=COC(C3=CC=CCC3)=CO2)CC1.
What is the InChIKey of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine?
The InChIKey is MEGKQQNOYSLMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-18-20(8-5-9-23-18)26-15-14-24-10-12-25(13-11-24)22-17-27-21(16-28-22)19-6-3-2-4-7-19/h2-3,5-6,8-9,16-17H,4,7,10-15H2,1H3.
What are the key properties of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine?
1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine has a molecular weight of 381.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl]piperazine is sourced from PubChem (CID 69226019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).