N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

C26H25BrN4O5 — CID 126157483

About N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126157483) has the molecular formula C26H25BrN4O5 and a molecular weight of 553.41 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126157483
• Molecular Formula: C26H25BrN4O5
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.10
• IUPAC Name: N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)cc3C)c2)cc1
• InChI: InChI=1S/C26H25BrN4O5/c1-17-12-20(27)8-11-23(17)30-24(32)16-36-22-5-3-4-19(13-22)15-29-31-26(34)25(33)28-14-18-6-9-21(35-2)10-7-18/h3-13,15H,14,16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-
• InChIKey: HBIIVYUZNADDOX-FDVSRXAVSA-N
• XLogP: 3.55
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	3.55
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-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126157483) is N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)cc3C)c2)cc1.

What is the InChIKey of N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The InChIKey is HBIIVYUZNADDOX-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H25BrN4O5/c1-17-12-20(27)8-11-23(17)30-24(32)16-36-22-5-3-4-19(13-22)15-29-31-26(34)25(33)28-14-18-6-9-21(35-2)10-7-18/h3-13,15H,14,16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-.

What are the key properties of N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 553.41 g/mol, XLogP of 3.55, 9 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-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126157483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).