5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

C22H24F3IN4O5 — CID 59348031

About 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (PubChem CID 59348031) has the molecular formula C22H24F3IN4O5 and a molecular weight of 608.36 g/mol. Its IUPAC name is 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• PubChem CID: 59348031
• Molecular Formula: C22H24F3IN4O5
• Molecular Weight: 608.36 g/mol
• Exact Mass: 608.07
• IUPAC Name: 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
• SMILES: CNC(=O)C(C)(C)CO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C22H24F3IN4O5/c1-22(2,21(33)27-3)11-35-28-10-12-8-14(20(32)30-34-7-6-31)19(18(25)17(12)24)29-16-5-4-13(26)9-15(16)23/h4-5,8-10,29,31H,6-7,11H2,1-3H3,(H,27,33)(H,30,32)/b28-10+
• InChIKey: PCHDPIMVHKXTRY-ORBVJSQLSA-N
• XLogP: 3.23
• TPSA: 121.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.36
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The IUPAC name of 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (CID 59348031) is 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is CNC(=O)C(C)(C)CO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

The InChIKey is PCHDPIMVHKXTRY-ORBVJSQLSA-N. The full InChI is InChI=1S/C22H24F3IN4O5/c1-22(2,21(33)27-3)11-35-28-10-12-8-14(20(32)30-34-7-6-31)19(18(25)17(12)24)29-16-5-4-13(26)9-15(16)23/h4-5,8-10,29,31H,6-7,11H2,1-3H3,(H,27,33)(H,30,32)/b28-10+.

What are the key properties of 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide?

5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide has a molecular weight of 608.36 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 59348031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).