N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide

C₂₂H₁₉N₃O₅ — CID 7981684

About N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide

N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide (PubChem CID 7981684) has the molecular formula C₂₂H₁₉N₃O₅ and a molecular weight of 405.41 g/mol. Its IUPAC name is N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide.

Molecular Properties

• Compound Name: N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
• PubChem CID: 7981684
• Molecular Formula: C₂₂H₁₉N₃O₅
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
• SMILES: O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H19N3O5/c26-21(24-17-9-6-10-18(13-17)25(28)29)15-30-20-12-5-4-11-19(20)22(27)23-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,27)(H,24,26)
• InChIKey: DGXXEHPECVJCGI-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?

The IUPAC name of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide (CID 7981684) is N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide.

What is the SMILES notation for N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?

The canonical SMILES for N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide is O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?

The InChIKey is DGXXEHPECVJCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-21(24-17-9-6-10-18(13-17)25(28)29)15-30-20-12-5-4-11-19(20)22(27)23-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,27)(H,24,26).

What are the key properties of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?

N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide has a molecular weight of 405.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 7981684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7981684 — identifiers, structure, computed properties (public domain)

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