N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide

C22H18BrClIN3O2 — CID 126270444

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide (PubChem CID 126270444) has the molecular formula C22H18BrClIN3O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
• PubChem CID: 126270444
• Molecular Formula: C22H18BrClIN3O2
• Molecular Weight: 598.67 g/mol
• Exact Mass: 596.93
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
• SMILES: O=C(CNc1ccc(I)cc1)N/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1
• InChI: InChI=1S/C22H18BrClIN3O2/c23-19-11-15(5-10-21(19)30-14-16-3-1-2-4-20(16)24)12-27-28-22(29)13-26-18-8-6-17(25)7-9-18/h1-12,26H,13-14H2,(H,28,29)/b27-12-
• InChIKey: OGJZNPARDSDYSZ-PPDIBHTLSA-N
• XLogP: 5.85
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide (CID 126270444) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide is O=C(CNc1ccc(I)cc1)N/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

The InChIKey is OGJZNPARDSDYSZ-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H18BrClIN3O2/c23-19-11-15(5-10-21(19)30-14-16-3-1-2-4-20(16)24)12-27-28-22(29)13-26-18-8-6-17(25)7-9-18/h1-12,26H,13-14H2,(H,28,29)/b27-12-.

What are the key properties of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide?

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide has a molecular weight of 598.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide is sourced from PubChem (CID 126270444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).