N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide

C₂₇H₂₂N₄O₅ — CID 4942017

About N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide

N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide (PubChem CID 4942017) has the molecular formula C₂₇H₂₂N₄O₅ and a molecular weight of 482.50 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
• PubChem CID: 4942017
• Molecular Formula: C₂₇H₂₂N₄O₅
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C27H22N4O5/c32-26(18-36-23-16-14-22(15-17-23)31(34)35)30-25-9-5-4-8-24(25)27(33)29-21-12-10-20(11-13-21)28-19-6-2-1-3-7-19/h1-17,28H,18H2,(H,29,33)(H,30,32)
• InChIKey: ZJKJJGOBNQNWAZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide?

The IUPAC name of N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide (CID 4942017) is N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide.

What is the SMILES notation for N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide?

The canonical SMILES for N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1.

What is the InChIKey of N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide?

The InChIKey is ZJKJJGOBNQNWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c32-26(18-36-23-16-14-22(15-17-23)31(34)35)30-25-9-5-4-8-24(25)27(33)29-21-12-10-20(11-13-21)28-19-6-2-1-3-7-19/h1-17,28H,18H2,(H,29,33)(H,30,32).

What are the key properties of N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide?

N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide has a molecular weight of 482.50 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide is sourced from PubChem (CID 4942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4942017 — identifiers, structure, computed properties (public domain)

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