N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide

C₂₅H₂₃FN₄O₅ — CID 126163320

About N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide

N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide (PubChem CID 126163320) has the molecular formula C₂₅H₂₃FN₄O₅ and a molecular weight of 478.48 g/mol. Its IUPAC name is N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
• PubChem CID: 126163320
• Molecular Formula: C₂₅H₂₃FN₄O₅
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H23FN4O5/c1-34-22-13-18(15-28-30-25(33)24(32)27-14-17-5-3-2-4-6-17)7-12-21(22)35-16-23(31)29-20-10-8-19(26)9-11-20/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-
• InChIKey: PRNLBOPUSHNIBY-MBTHVWNTSA-N
• XLogP: 2.62
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide (CID 126163320) is N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide.

What is the SMILES notation for N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?

The canonical SMILES for N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?

The InChIKey is PRNLBOPUSHNIBY-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-34-22-13-18(15-28-30-25(33)24(32)27-14-17-5-3-2-4-6-17)7-12-21(22)35-16-23(31)29-20-10-8-19(26)9-11-20/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-.

What are the key properties of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?

N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 478.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126163320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126163320 — identifiers, structure, computed properties (public domain)

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