2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C24H23BrN4O5 — CID 126389668

About 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126389668) has the molecular formula C24H23BrN4O5 and a molecular weight of 527.38 g/mol. Its IUPAC name is 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126389668
• Molecular Formula: C24H23BrN4O5
• Molecular Weight: 527.38 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CNc2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H23BrN4O5/c1-2-33-22-13-18(14-27-28-23(30)15-26-19-6-4-3-5-7-19)12-21(25)24(22)34-16-17-8-10-20(11-9-17)29(31)32/h3-14,26H,2,15-16H2,1H3,(H,28,30)/b27-14-
• InChIKey: HMJWLLQDNXJGMQ-VYYCAZPPSA-N
• XLogP: 4.90
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126389668) is 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is HMJWLLQDNXJGMQ-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H23BrN4O5/c1-2-33-22-13-18(14-27-28-23(30)15-26-19-6-4-3-5-7-19)12-21(25)24(22)34-16-17-8-10-20(11-9-17)29(31)32/h3-14,26H,2,15-16H2,1H3,(H,28,30)/b27-14-.

What are the key properties of 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 527.38 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126389668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).