methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate

C24H28N4O4 — CID 55832427

IUPACmethyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1
InChIInChI=1S/C24H28N4O4/c1-18-5-3-4-6-21(18)23-25-22(32-26-23)17-28-13-11-27(12-14-28)15-16-31-20-9-7-19(8-10-20)24(29)30-2/h3-10H,11-17H2,1-2H3
InChIKeyIJJCCETXLLUXFW-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.03
Rot. Bonds8

About methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate

methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate (PubChem CID 55832427) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
PubChem CID55832427
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1
InChIInChI=1S/C24H28N4O4/c1-18-5-3-4-6-21(18)23-25-22(32-26-23)17-28-13-11-27(12-14-28)15-16-31-20-9-7-19(8-10-20)24(29)30-2/h3-10H,11-17H2,1-2H3
InChIKeyIJJCCETXLLUXFW-UHFFFAOYSA-N
XLogP3.03
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate (CID 55832427) is methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCN2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate?
The InChIKey is IJJCCETXLLUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-18-5-3-4-6-21(18)23-25-22(32-26-23)17-28-13-11-27(12-14-28)15-16-31-20-9-7-19(8-10-20)24(29)30-2/h3-10H,11-17H2,1-2H3.
What are the key properties of methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate?
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 55832427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).