N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C21H23IN2O5 — CID 126367545

About N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126367545) has the molecular formula C21H23IN2O5 and a molecular weight of 510.33 g/mol. Its IUPAC name is N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126367545
• Molecular Formula: C21H23IN2O5
• Molecular Weight: 510.33 g/mol
• Exact Mass: 510.07
• IUPAC Name: N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc(I)c1OCC
• InChI: InChI=1S/C21H23IN2O5/c1-3-26-19-11-15(9-16(22)21(19)27-4-2)13-23-24-20(25)12-14-5-6-17-18(10-14)29-8-7-28-17/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,24,25)/b23-13+
• InChIKey: JRTGTERVFFLKAR-YDZHTSKRSA-N
• XLogP: 3.55
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	3.55
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)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126367545) is N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc(I)c1OCC.

What is the InChIKey of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is JRTGTERVFFLKAR-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23IN2O5/c1-3-26-19-11-15(9-16(22)21(19)27-4-2)13-23-24-20(25)12-14-5-6-17-18(10-14)29-8-7-28-17/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,24,25)/b23-13+.

What are the key properties of N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 510.33 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126367545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).