N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C26H25BrN4O5 — CID 126164295

About N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126164295) has the molecular formula C26H25BrN4O5 and a molecular weight of 553.41 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• PubChem CID: 126164295
• Molecular Formula: C26H25BrN4O5
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.10
• IUPAC Name: N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• SMILES: CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)cc3)c2)cc1
• InChI: InChI=1S/C26H25BrN4O5/c1-2-14-35-22-12-10-21(11-13-22)30-25(33)26(34)31-28-16-18-4-3-5-23(15-18)36-17-24(32)29-20-8-6-19(27)7-9-20/h3-13,15-16H,2,14,17H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-16-
• InChIKey: WWBVHYGXOGDPFV-NTFVMDSBSA-N
• XLogP: 4.34
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.34
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'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126164295) is N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)cc3)c2)cc1.

What is the InChIKey of N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The InChIKey is WWBVHYGXOGDPFV-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H25BrN4O5/c1-2-14-35-22-12-10-21(11-13-22)30-25(33)26(34)31-28-16-18-4-3-5-23(15-18)36-17-24(32)29-20-8-6-19(27)7-9-20/h3-13,15-16H,2,14,17H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-16-.

What are the key properties of N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 553.41 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126164295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).