2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate

C26H31N3O5 — CID 123211476

IUPAC2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1
InChIInChI=1S/C26H31N3O5/c1-6-26(4,5)33-25(31)20-12-14-21(15-13-20)32-17-23(30)29(18(2)3)16-22-27-24(28-34-22)19-10-8-7-9-11-19/h7-15,18H,6,16-17H2,1-5H3
InChIKeyAPQGVZGQUJINEP-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.90
Rot. Bonds10

About 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate

2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate (PubChem CID 123211476) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate
PubChem CID123211476
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1
InChIInChI=1S/C26H31N3O5/c1-6-26(4,5)33-25(31)20-12-14-21(15-13-20)32-17-23(30)29(18(2)3)16-22-27-24(28-34-22)19-10-8-7-9-11-19/h7-15,18H,6,16-17H2,1-5H3
InChIKeyAPQGVZGQUJINEP-UHFFFAOYSA-N
XLogP4.90
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2984807
4-butoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2977160
2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 1257687
N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 30154836
2-(4-methylphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2997415
4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2227137
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-phenylphenyl)-N-propan-2-ylacetamide
CID 17020197

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate?
The IUPAC name of 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate (CID 123211476) is 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate is CCC(C)(C)OC(=O)c1ccc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1.
What is the InChIKey of 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate?
The InChIKey is APQGVZGQUJINEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-6-26(4,5)33-25(31)20-12-14-21(15-13-20)32-17-23(30)29(18(2)3)16-22-27-24(28-34-22)19-10-8-7-9-11-19/h7-15,18H,6,16-17H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate?
2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate has a molecular weight of 465.55 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate is sourced from PubChem (CID 123211476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).