2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

C23H27N3O5 — CID 6494855

IUPAC2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2noc(CNC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-23(2,3)16-7-9-17(10-8-16)30-14-20(27)24-13-21-25-22(26-31-21)15-6-11-18(28-4)19(12-15)29-5/h6-12H,13-14H2,1-5H3,(H,24,27)
InChIKeyAPFJLEIRIFYPAS-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.75
Rot. Bonds8

About 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 6494855) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID6494855
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2noc(CNC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-23(2,3)16-7-9-17(10-8-16)30-14-20(27)24-13-21-25-22(26-31-21)15-6-11-18(28-4)19(12-15)29-5/h6-12H,13-14H2,1-5H3,(H,24,27)
InChIKeyAPFJLEIRIFYPAS-UHFFFAOYSA-N
XLogP3.75
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6485250
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
2-(4-iodophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 30155404
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2990154
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
2-(4-bromo-3,5-dimethylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 3164371
2-(4-chlorophenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 6494801
2-(2-bromo-4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2986260
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 6494855) is 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is COc1ccc(-c2noc(CNC(=O)COc3ccc(C(C)(C)C)cc3)n2)cc1OC.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is APFJLEIRIFYPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)16-7-9-17(10-8-16)30-14-20(27)24-13-21-25-22(26-31-21)15-6-11-18(28-4)19(12-15)29-5/h6-12H,13-14H2,1-5H3,(H,24,27).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 425.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 6494855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).