N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide

C22H24BrCl2N3O4 — CID 126001303

About N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 126001303) has the molecular formula C22H24BrCl2N3O4 and a molecular weight of 545.26 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
• PubChem CID: 126001303
• Molecular Formula: C22H24BrCl2N3O4
• Molecular Weight: 545.26 g/mol
• Exact Mass: 543.03
• IUPAC Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
• SMILES: CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H24BrCl2N3O4/c1-2-31-20-10-15(12-26-27-21(29)13-28-5-7-30-8-6-28)9-18(23)22(20)32-14-16-3-4-17(24)11-19(16)25/h3-4,9-12H,2,5-8,13-14H2,1H3,(H,27,29)/b26-12+
• InChIKey: IKYGCXAFDIGNMF-RPPGKUMJSA-N
• XLogP: 4.52
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.26
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 126001303) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide is CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The InChIKey is IKYGCXAFDIGNMF-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H24BrCl2N3O4/c1-2-31-20-10-15(12-26-27-21(29)13-28-5-7-30-8-6-28)9-18(23)22(20)32-14-16-3-4-17(24)11-19(16)25/h3-4,9-12H,2,5-8,13-14H2,1H3,(H,27,29)/b26-12+.

What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide?

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 545.26 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 126001303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).