4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide

C20H20N4O5 — CID 2213713

About 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide

4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 2213713) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
• PubChem CID: 2213713
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H20N4O5/c1-13(2)23(12-18-21-19(22-29-18)14-7-5-4-6-8-14)20(25)15-9-10-17(28-3)16(11-15)24(26)27/h4-11,13H,12H2,1-3H3
• InChIKey: PUROJESXNSPKFC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 111.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	3.70
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 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide (CID 2213713) is 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1[N+](=O)[O-].

What is the InChIKey of 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?

The InChIKey is PUROJESXNSPKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13(2)23(12-18-21-19(22-29-18)14-7-5-4-6-8-14)20(25)15-9-10-17(28-3)16(11-15)24(26)27/h4-11,13H,12H2,1-3H3.

What are the key properties of 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide?

4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 396.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 2213713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).