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

C21H20Cl2N4O5 — CID 30155188

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

N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide (PubChem CID 30155188) has the molecular formula C21H20Cl2N4O5 and a molecular weight of 479.32 g/mol. Its IUPAC name is N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide.

Molecular Properties

• Compound Name: N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide
• PubChem CID: 30155188
• Molecular Formula: C21H20Cl2N4O5
• Molecular Weight: 479.32 g/mol
• Exact Mass: 478.08
• IUPAC Name: N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide
• SMILES: CCCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C21H20Cl2N4O5/c1-3-8-26(20(28)12-31-15-5-7-18(27(29)30)13(2)9-15)11-19-24-21(25-32-19)16-6-4-14(22)10-17(16)23/h4-7,9-10H,3,8,11-12H2,1-2H3
• InChIKey: DLUQGXTYTATXOK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 111.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.32
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide?

The IUPAC name of N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide (CID 30155188) is N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide.

What is the SMILES notation for N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide?

The canonical SMILES for N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide is CCCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide?

The InChIKey is DLUQGXTYTATXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5/c1-3-8-26(20(28)12-31-15-5-7-18(27(29)30)13(2)9-15)11-19-24-21(25-32-19)16-6-4-14(22)10-17(16)23/h4-7,9-10H,3,8,11-12H2,1-2H3.

What are the key properties of N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide?

N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide has a molecular weight of 479.32 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide is sourced from PubChem (CID 30155188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).