N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide

C25H23BrN4O6 — CID 5187387

About N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide

N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide (PubChem CID 5187387) has the molecular formula C25H23BrN4O6 and a molecular weight of 555.39 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
• PubChem CID: 5187387
• Molecular Formula: C25H23BrN4O6
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.08
• IUPAC Name: N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
• SMILES: CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H23BrN4O6/c1-2-35-23-13-18(9-12-22(23)36-16-17-7-10-19(11-8-17)30(33)34)15-27-29-25(32)14-24(31)28-21-6-4-3-5-20(21)26/h3-13,15H,2,14,16H2,1H3,(H,28,31)(H,29,32)
• InChIKey: FWSBLCOCUGQPOU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?

The IUPAC name of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide (CID 5187387) is N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide.

What is the SMILES notation for N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?

The canonical SMILES for N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?

The InChIKey is FWSBLCOCUGQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O6/c1-2-35-23-13-18(9-12-22(23)36-16-17-7-10-19(11-8-17)30(33)34)15-27-29-25(32)14-24(31)28-21-6-4-3-5-20(21)26/h3-13,15H,2,14,16H2,1H3,(H,28,31)(H,29,32).

What are the key properties of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide?

N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 555.39 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 5187387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).