2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide

C21H22BrN3O3 — CID 1257687

IUPAC2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
SMILESCc1cccc(-c2noc(CN(C(=O)COc3ccc(Br)cc3)C(C)C)n2)c1
InChIInChI=1S/C21H22BrN3O3/c1-14(2)25(20(26)13-27-18-9-7-17(22)8-10-18)12-19-23-21(24-28-19)16-6-4-5-15(3)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyWMLXBHIPENKBHR-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.62
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide

2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 1257687) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
PubChem CID1257687
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
SMILESCc1cccc(-c2noc(CN(C(=O)COc3ccc(Br)cc3)C(C)C)n2)c1
InChIInChI=1S/C21H22BrN3O3/c1-14(2)25(20(26)13-27-18-9-7-17(22)8-10-18)12-19-23-21(24-28-19)16-6-4-5-15(3)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyWMLXBHIPENKBHR-UHFFFAOYSA-N
XLogP4.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(4-phenylphenoxy)-N-propan-2-ylacetamide
CID 71663676
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
2-(4-iodophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 30155241
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 8874813
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 8874982
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1250310
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 100766731
2-(3,4-dimethylphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8875001
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylpropanamide
CID 40603676
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 8836674
3-ethyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 6473563
2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide
CID 30155292

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide (CID 1257687) is 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide is Cc1cccc(-c2noc(CN(C(=O)COc3ccc(Br)cc3)C(C)C)n2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is WMLXBHIPENKBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-14(2)25(20(26)13-27-18-9-7-17(22)8-10-18)12-19-23-21(24-28-19)16-6-4-5-15(3)11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 444.33 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 1257687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).