5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

C20H22F3IN4O5 — CID 87260064

About 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (PubChem CID 87260064) has the molecular formula C20H22F3IN4O5 and a molecular weight of 582.32 g/mol. Its IUPAC name is 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• PubChem CID: 87260064
• Molecular Formula: C20H22F3IN4O5
• Molecular Weight: 582.32 g/mol
• Exact Mass: 582.06
• IUPAC Name: 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• SMILES: CCNC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC
• InChI: InChI=1S/C20H22F3IN4O5/c1-3-25-20(31)28(32-2)10-11-8-13(19(30)27-33-7-6-29)18(17(23)16(11)22)26-15-5-4-12(24)9-14(15)21/h4-5,8-9,26,29H,3,6-7,10H2,1-2H3,(H,25,31)(H,27,30)
• InChIKey: SULQWCZTBFPIAQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.32
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The IUPAC name of 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (CID 87260064) is 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is CCNC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC.

What is the InChIKey of 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The InChIKey is SULQWCZTBFPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3IN4O5/c1-3-25-20(31)28(32-2)10-11-8-13(19(30)27-33-7-6-29)18(17(23)16(11)22)26-15-5-4-12(24)9-14(15)21/h4-5,8-9,26,29H,3,6-7,10H2,1-2H3,(H,25,31)(H,27,30).

What are the key properties of 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide has a molecular weight of 582.32 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[ethylcarbamoyl(methoxy)amino]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 87260064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).