4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide

C31H30N4O5 — CID 42702782

About 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide

4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide (PubChem CID 42702782) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
• PubChem CID: 42702782
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
• SMILES: CCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H30N4O5/c1-2-23-9-11-24(12-10-23)30(36)32-21-6-22-34(31(37)33-25-13-15-27(16-14-25)35(38)39)26-17-19-29(20-18-26)40-28-7-4-3-5-8-28/h3-5,7-20H,2,6,21-22H2,1H3,(H,32,36)(H,33,37)
• InChIKey: NWKGAWSJAOOATF-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?

The IUPAC name of 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide (CID 42702782) is 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide.

What is the SMILES notation for 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?

The canonical SMILES for 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide is CCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1.

What is the InChIKey of 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?

The InChIKey is NWKGAWSJAOOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-2-23-9-11-24(12-10-23)30(36)32-21-6-22-34(31(37)33-25-13-15-27(16-14-25)35(38)39)26-17-19-29(20-18-26)40-28-7-4-3-5-8-28/h3-5,7-20H,2,6,21-22H2,1H3,(H,32,36)(H,33,37).

What are the key properties of 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?

4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide has a molecular weight of 538.60 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide is sourced from PubChem (CID 42702782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).