N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

C25H25IN4O6 — CID 126157341

About N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 126157341) has the molecular formula C25H25IN4O6 and a molecular weight of 604.40 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• PubChem CID: 126157341
• Molecular Formula: C25H25IN4O6
• Molecular Weight: 604.40 g/mol
• Exact Mass: 604.08
• IUPAC Name: N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(I)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C25H25IN4O6/c1-3-34-21-12-17(13-28-30-25(33)24(32)27-14-19-8-5-9-35-19)11-20(26)23(21)36-15-22(31)29-18-7-4-6-16(2)10-18/h4-13H,3,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-
• InChIKey: GBTBPFLFUOHPLG-QDTIIGTASA-N
• XLogP: 3.38
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.40
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 126157341) is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(I)c1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The InChIKey is GBTBPFLFUOHPLG-QDTIIGTASA-N. The full InChI is InChI=1S/C25H25IN4O6/c1-3-34-21-12-17(13-28-30-25(33)24(32)27-14-19-8-5-9-35-19)11-20(26)23(21)36-15-22(31)29-18-7-4-6-16(2)10-18/h4-13H,3,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-.

What are the key properties of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 604.40 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 126157341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).