2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

C20H20BrN3O3 — CID 16013313

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCCC1=CC(=C(C=C1)OCC(=O)NCC2=NC(=NO2)C3=CC=CC(=C3)C)Br
InChIInChI=1S/C20H20BrN3O3/c1-3-14-7-8-17(16(21)10-14)26-12-18(25)22-11-19-23-20(24-27-19)15-6-4-5-13(2)9-15/h4-10H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyDJUPRIOGAAVGEU-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.50
Rot. Bonds7

About 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide (PubChem CID 16013313) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
PubChem CID16013313
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCCC1=CC(=C(C=C1)OCC(=O)NCC2=NC(=NO2)C3=CC=CC(=C3)C)Br
InChIInChI=1S/C20H20BrN3O3/c1-3-14-7-8-17(16(21)10-14)26-12-18(25)22-11-19-23-20(24-27-19)15-6-4-5-13(2)9-15/h4-10H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyDJUPRIOGAAVGEU-UHFFFAOYSA-N
XLogP4.50
TPSA77.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity481

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide (CID 16013313) is 2-(2-bromo-4-ethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide is CCC1=CC(=C(C=C1)OCC(=O)NCC2=NC(=NO2)C3=CC=CC(=C3)C)Br.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide?
The InChIKey is DJUPRIOGAAVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-3-14-7-8-17(16(21)10-14)26-12-18(25)22-11-19-23-20(24-27-19)15-6-4-5-13(2)9-15/h4-10H,3,11-12H2,1-2H3,(H,22,25).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide?
2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide has a molecular weight of 430.30 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide is sourced from PubChem (CID 16013313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).