2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide

C21H22IN3O3 — CID 30155292

IUPAC2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C21H22IN3O3/c1-3-11-25(20(26)14-27-18-9-7-17(22)8-10-18)13-19-23-21(24-28-19)16-6-4-5-15(2)12-16/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyLDDQUZXMNFAVPN-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.47
Rot. Bonds8

About 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide

2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide (PubChem CID 30155292) has the molecular formula C21H22IN3O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide
PubChem CID30155292
Molecular FormulaC21H22IN3O3
Molecular Weight491.33 g/mol
Exact Mass491.07
IUPAC Name2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide
SMILESCCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C21H22IN3O3/c1-3-11-25(20(26)14-27-18-9-7-17(22)8-10-18)13-19-23-21(24-28-19)16-6-4-5-15(2)12-16/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyLDDQUZXMNFAVPN-UHFFFAOYSA-N
XLogP4.47
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 8874982
2-(3,4-dimethylphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8875001
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 100766731
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 8875038
2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 1257687
ethyl 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854175
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-(4-methylphenoxy)acetamide
CID 6494754
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-ynoxybenzamide
CID 40772017
2-(4-iodophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 30155241
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-naphthalen-1-ylacetamide
CID 7694093
2-(2,4-dimethylphenoxy)-N-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8836537
2-(4-ethoxyphenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 110322807

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide?
The IUPAC name of 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide (CID 30155292) is 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide.
What is the SMILES notation for 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide?
The canonical SMILES for 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide is CCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide?
The InChIKey is LDDQUZXMNFAVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O3/c1-3-11-25(20(26)14-27-18-9-7-17(22)8-10-18)13-19-23-21(24-28-19)16-6-4-5-15(2)12-16/h4-10,12H,3,11,13-14H2,1-2H3.
What are the key properties of 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide?
2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide has a molecular weight of 491.33 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide is sourced from PubChem (CID 30155292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).