N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C26H27IN2O5 — CID 3717028

About N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 3717028) has the molecular formula C26H27IN2O5 and a molecular weight of 574.42 g/mol. Its IUPAC name is N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
• PubChem CID: 3717028
• Molecular Formula: C26H27IN2O5
• Molecular Weight: 574.42 g/mol
• Exact Mass: 574.10
• IUPAC Name: N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
• SMILES: CCOc1cc(C=NNC(=O)CC2(C)OCCO2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C26H27IN2O5/c1-3-31-23-14-18(16-28-29-24(30)15-26(2)33-11-12-34-26)13-22(27)25(23)32-17-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,13-14,16H,3,11-12,15,17H2,1-2H3,(H,29,30)
• InChIKey: XUFIRFNZPLKSJM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.42
LogP ≤ 5	5.03
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-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

The IUPAC name of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 3717028) is N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

What is the SMILES notation for N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

The canonical SMILES for N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CCOc1cc(C=NNC(=O)CC2(C)OCCO2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

The InChIKey is XUFIRFNZPLKSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN2O5/c1-3-31-23-14-18(16-28-29-24(30)15-26(2)33-11-12-34-26)13-22(27)25(23)32-17-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,13-14,16H,3,11-12,15,17H2,1-2H3,(H,29,30).

What are the key properties of N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?

N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 574.42 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 3717028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).