N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide

C24H23I2N3O3 — CID 124602142

About N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 124602142) has the molecular formula C24H23I2N3O3 and a molecular weight of 655.27 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
• PubChem CID: 124602142
• Molecular Formula: C24H23I2N3O3
• Molecular Weight: 655.27 g/mol
• Exact Mass: 654.98
• IUPAC Name: N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
• SMILES: O=C(CN1CCOCC1)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
• InChI: InChI=1S/C24H23I2N3O3/c25-21-12-17(14-27-28-23(30)15-29-8-10-31-11-9-29)13-22(26)24(21)32-16-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,12-14H,8-11,15-16H2,(H,28,30)/b27-14+
• InChIKey: MQQSHHZZAMJYBI-MZJWZYIUSA-N
• XLogP: 4.41
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.27
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 124602142) is N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1.

What is the InChIKey of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The InChIKey is MQQSHHZZAMJYBI-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H23I2N3O3/c25-21-12-17(14-27-28-23(30)15-29-8-10-31-11-9-29)13-22(26)24(21)32-16-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,12-14H,8-11,15-16H2,(H,28,30)/b27-14+.

What are the key properties of N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 655.27 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 124602142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).