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

C25H32IN3O4 — CID 3940379

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

N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 3940379) has the molecular formula C25H32IN3O4 and a molecular weight of 565.45 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-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
• PubChem CID: 3940379
• Molecular Formula: C25H32IN3O4
• Molecular Weight: 565.45 g/mol
• Exact Mass: 565.14
• IUPAC Name: N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cc(I)c1OC(C)C
• InChI: InChI=1S/C25H32IN3O4/c1-7-32-21-13-18(12-20(26)23(21)33-16(4)5)14-27-29-25(31)22(15(2)3)28-24(30)19-10-8-17(6)9-11-19/h8-16,22H,7H2,1-6H3,(H,28,30)(H,29,31)
• InChIKey: WVIUHHFRSGJVOU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methylbenzamide?

The IUPAC name of N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 3940379) is N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

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-methylbenzamide?

The canonical SMILES for N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(C)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-methylbenzamide?

The InChIKey is WVIUHHFRSGJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O4/c1-7-32-21-13-18(12-20(26)23(21)33-16(4)5)14-27-29-25(31)22(15(2)3)28-24(30)19-10-8-17(6)9-11-19/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-methylbenzamide?

N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 565.45 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylbenzamide is sourced from PubChem (CID 3940379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).