N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide

C22H26IN3O5 — CID 4234617

About N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide

N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 4234617) has the molecular formula C22H26IN3O5 and a molecular weight of 539.37 g/mol. Its IUPAC name is N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
• PubChem CID: 4234617
• Molecular Formula: C22H26IN3O5
• Molecular Weight: 539.37 g/mol
• Exact Mass: 539.09
• IUPAC Name: N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
• SMILES: CCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc(I)c1OC(C)C
• InChI: InChI=1S/C22H26IN3O5/c1-5-30-19-11-15(10-17(23)21(19)31-14(2)3)12-25-26-20(27)13-24-22(28)16-8-6-7-9-18(16)29-4/h6-12,14H,5,13H2,1-4H3,(H,24,28)(H,26,27)
• InChIKey: TVYUHCTVVGXGLB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
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-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

The IUPAC name of N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (CID 4234617) is N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.

What is the SMILES notation for N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

The canonical SMILES for N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is CCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc(I)c1OC(C)C.

What is the InChIKey of N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

The InChIKey is TVYUHCTVVGXGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O5/c1-5-30-19-11-15(10-17(23)21(19)31-14(2)3)12-25-26-20(27)13-24-22(28)16-8-6-7-9-18(16)29-4/h6-12,14H,5,13H2,1-4H3,(H,24,28)(H,26,27).

What are the key properties of N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 539.37 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 4234617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).