N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C25H32IN3O5 — CID 4994616

About N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 4994616) has the molecular formula C25H32IN3O5 and a molecular weight of 581.45 g/mol. Its IUPAC name is N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
• PubChem CID: 4994616
• Molecular Formula: C25H32IN3O5
• Molecular Weight: 581.45 g/mol
• Exact Mass: 581.14
• IUPAC Name: N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(OC)cc2)C(C)C)cc(I)c1OC(C)C
• InChI: InChI=1S/C25H32IN3O5/c1-7-33-21-13-17(12-20(26)23(21)34-16(4)5)14-27-29-25(31)22(15(2)3)28-24(30)18-8-10-19(32-6)11-9-18/h8-16,22H,7H2,1-6H3,(H,28,30)(H,29,31)
• InChIKey: RGGKTIWZQGGBKE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	4.39
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-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 4994616) is N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(OC)cc2)C(C)C)cc(I)c1OC(C)C.

What is the InChIKey of N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The InChIKey is RGGKTIWZQGGBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O5/c1-7-33-21-13-17(12-20(26)23(21)34-16(4)5)14-27-29-25(31)22(15(2)3)28-24(30)18-8-10-19(32-6)11-9-18/h8-16,22H,7H2,1-6H3,(H,28,30)(H,29,31).

What are the key properties of N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 581.45 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 4994616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).