4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one

C28H36N4O4 — CID 55652220

IUPAC4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(CCCc2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C28H36N4O4/c1-3-34-24-8-4-5-9-25(24)35-21-7-11-27(33)32-19-17-31(18-20-32)16-6-10-26-29-28(30-36-26)23-14-12-22(2)13-15-23/h4-5,8-9,12-15H,3,6-7,10-11,16-21H2,1-2H3
InChIKeyUWNKGZYNZGDKMP-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.38
Rot. Bonds12

About 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one

4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one (PubChem CID 55652220) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
PubChem CID55652220
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCN(CCCc2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C28H36N4O4/c1-3-34-24-8-4-5-9-25(24)35-21-7-11-27(33)32-19-17-31(18-20-32)16-6-10-26-29-28(30-36-26)23-14-12-22(2)13-15-23/h4-5,8-9,12-15H,3,6-7,10-11,16-21H2,1-2H3
InChIKeyUWNKGZYNZGDKMP-UHFFFAOYSA-N
XLogP4.38
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 24584414
(3-ethoxy-4-propoxyphenyl)-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55652552
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 112841504
4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one
CID 121308085
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
N-ethyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboxamide
CID 86912395

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one (CID 55652220) is 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCN(CCCc2nc(-c3ccc(C)cc3)no2)CC1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one?
The InChIKey is UWNKGZYNZGDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-3-34-24-8-4-5-9-25(24)35-21-7-11-27(33)32-19-17-31(18-20-32)16-6-10-26-29-28(30-36-26)23-14-12-22(2)13-15-23/h4-5,8-9,12-15H,3,6-7,10-11,16-21H2,1-2H3.
What are the key properties of 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one?
4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one has a molecular weight of 492.62 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55652220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).