N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide

C23H28IN3O4 — CID 124533906

About N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 124533906) has the molecular formula C23H28IN3O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
• PubChem CID: 124533906
• Molecular Formula: C23H28IN3O4
• Molecular Weight: 537.40 g/mol
• Exact Mass: 537.11
• IUPAC Name: N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
• SMILES: CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C23H28IN3O4/c1-3-30-21-13-19(14-25-26-22(28)15-27-8-10-29-11-9-27)12-20(24)23(21)31-16-18-6-4-17(2)5-7-18/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,26,28)/b25-14+
• InChIKey: JSFIKIBHFPHYNV-AFUMVMLFSA-N
• XLogP: 3.36
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 124533906) is N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide is CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(C)cc1.

What is the InChIKey of N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The InChIKey is JSFIKIBHFPHYNV-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H28IN3O4/c1-3-30-21-13-19(14-25-26-22(28)15-27-8-10-29-11-9-27)12-20(24)23(21)31-16-18-6-4-17(2)5-7-18/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,26,28)/b25-14+.

What are the key properties of N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 537.40 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 124533906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).