N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

C21H24IN3O5 — CID 4546110

About N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (PubChem CID 4546110) has the molecular formula C21H24IN3O5 and a molecular weight of 525.34 g/mol. Its IUPAC name is N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
• PubChem CID: 4546110
• Molecular Formula: C21H24IN3O5
• Molecular Weight: 525.34 g/mol
• Exact Mass: 525.08
• IUPAC Name: N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
• SMILES: CCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(I)c1OC
• InChI: InChI=1S/C21H24IN3O5/c1-4-30-18-12-14(11-17(22)20(18)29-3)13-24-25-19(26)9-10-23-21(27)15-5-7-16(28-2)8-6-15/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: WRRNXCUCWSVQKL-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.34
LogP ≤ 5	2.98
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-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (CID 4546110) is N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(OC)cc2)cc(I)c1OC.

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

The InChIKey is WRRNXCUCWSVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O5/c1-4-30-18-12-14(11-17(22)20(18)29-3)13-24-25-19(26)9-10-23-21(27)15-5-7-16(28-2)8-6-15/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,27)(H,25,26).

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

N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide has a molecular weight of 525.34 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is sourced from PubChem (CID 4546110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).