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

C23H28IN3O6 — CID 4684508

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

N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 4684508) has the molecular formula C23H28IN3O6 and a molecular weight of 569.40 g/mol. Its IUPAC name is N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• PubChem CID: 4684508
• Molecular Formula: C23H28IN3O6
• Molecular Weight: 569.40 g/mol
• Exact Mass: 569.10
• IUPAC Name: N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• SMILES: CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OC(C)C
• InChI: InChI=1S/C23H28IN3O6/c1-6-32-20-10-15(9-17(24)22(20)33-14(2)3)12-26-27-21(28)13-25-23(29)16-7-8-18(30-4)19(11-16)31-5/h7-12,14H,6,13H2,1-5H3,(H,25,29)(H,27,28)
• InChIKey: CVSMHHHLANCUFU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 4684508) is N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)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]-3,4-dimethoxybenzamide?

The InChIKey is CVSMHHHLANCUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IN3O6/c1-6-32-20-10-15(9-17(24)22(20)33-14(2)3)12-26-27-21(28)13-25-23(29)16-7-8-18(30-4)19(11-16)31-5/h7-12,14H,6,13H2,1-5H3,(H,25,29)(H,27,28).

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

N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 569.40 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4684508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).