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

C25H31N3O3 — CID 8874813

IUPAC2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
SMILESCc1ccc(-c2noc(CN(C(=O)COc3ccc(C(C)(C)C)cc3)C(C)C)n2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(2)28(15-22-26-24(27-31-22)19-9-7-18(3)8-10-19)23(29)16-30-21-13-11-20(12-14-21)25(4,5)6/h7-14,17H,15-16H2,1-6H3
InChIKeyHFHQAKJBFZXRPW-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.16
Rot. Bonds7

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

2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 8874813) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
PubChem CID8874813
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
SMILESCc1ccc(-c2noc(CN(C(=O)COc3ccc(C(C)(C)C)cc3)C(C)C)n2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(2)28(15-22-26-24(27-31-22)19-9-7-18(3)8-10-19)23(29)16-30-21-13-11-20(12-14-21)25(4,5)6/h7-14,17H,15-16H2,1-6H3
InChIKeyHFHQAKJBFZXRPW-UHFFFAOYSA-N
XLogP5.16
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
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-chlorophenoxy)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylacetamide
CID 83288719
2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 1257687
2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate
CID 123211476
4-butoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 17383671
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-4-propan-2-yloxybenzamide
CID 18524881
2-(4-chlorophenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874634
2-(4-methylphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2997415
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-phenylphenyl)-N-propan-2-ylacetamide
CID 17020197
2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 3899843

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide (CID 8874813) is 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide is Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C(C)(C)C)cc3)C(C)C)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is HFHQAKJBFZXRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)28(15-22-26-24(27-31-22)19-9-7-18(3)8-10-19)23(29)16-30-21-13-11-20(12-14-21)25(4,5)6/h7-14,17H,15-16H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 421.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 8874813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).