3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

C19H29ClN4O — CID 120758116

IUPAC3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCCc1ccc(C2CNCCN2Cc2nc(C(C)(C)C)no2)cc1.Cl
InChIInChI=1S/C19H28N4O.ClH/c1-5-14-6-8-15(9-7-14)16-12-20-10-11-23(16)13-17-21-18(22-24-17)19(2,3)4;/h6-9,16,20H,5,10-13H2,1-4H3;1H
InChIKeyKXFZYAVZWDUSQB-UHFFFAOYSA-N
MW364.92 g/mol
LogP3.50
Rot. Bonds4

About 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120758116) has the molecular formula C19H29ClN4O and a molecular weight of 364.92 g/mol. Its IUPAC name is 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120758116
Molecular FormulaC19H29ClN4O
Molecular Weight364.92 g/mol
Exact Mass364.20
IUPAC Name3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCCc1ccc(C2CNCCN2Cc2nc(C(C)(C)C)no2)cc1.Cl
InChIInChI=1S/C19H28N4O.ClH/c1-5-14-6-8-15(9-7-14)16-12-20-10-11-23(16)13-17-21-18(22-24-17)19(2,3)4;/h6-9,16,20H,5,10-13H2,1-4H3;1H
InChIKeyKXFZYAVZWDUSQB-UHFFFAOYSA-N
XLogP3.50
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120758056
3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;hydrochloride
CID 120758108
5-benzyl-3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 120758013
5-cyclopropyl-3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 120758089
2-(4-ethylphenyl)-1-[(2-methylpyrazol-3-yl)methyl]piperazine
CID 120769132
2-(4-ethylphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 120769087
2-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-5-methylpyrazine;dihydrochloride
CID 120758162
2-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrochloride
CID 120769103
1-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-ethylphenyl)piperazine
CID 120846597
4-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]benzamide;hydrochloride
CID 120758148
5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole;hydrochloride
CID 120769011
2-(4-ethylphenyl)-1-[(3-methyl-2-pyridinyl)methyl]piperazine;hydrochloride
CID 120769097

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (CID 120758116) is 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is CCc1ccc(C2CNCCN2Cc2nc(C(C)(C)C)no2)cc1.Cl.
What is the InChIKey of 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is KXFZYAVZWDUSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.ClH/c1-5-14-6-8-15(9-7-14)16-12-20-10-11-23(16)13-17-21-18(22-24-17)19(2,3)4;/h6-9,16,20H,5,10-13H2,1-4H3;1H.
What are the key properties of 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 364.92 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120758116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).