N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

C24H28BrClN4O6 — CID 126167969

About N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 126167969) has the molecular formula C24H28BrClN4O6 and a molecular weight of 583.87 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• PubChem CID: 126167969
• Molecular Formula: C24H28BrClN4O6
• Molecular Weight: 583.87 g/mol
• Exact Mass: 582.09
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H28BrClN4O6/c1-15(2)35-10-6-9-27-23(32)24(33)30-28-13-16-11-17(25)22(20(12-16)34-3)36-14-21(31)29-19-8-5-4-7-18(19)26/h4-5,7-8,11-13,15H,6,9-10,14H2,1-3H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-
• InChIKey: AHQJQPMOQLZHEA-QDTIIGTASA-N
• XLogP: 3.51
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 126167969) is N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The InChIKey is AHQJQPMOQLZHEA-QDTIIGTASA-N. The full InChI is InChI=1S/C24H28BrClN4O6/c1-15(2)35-10-6-9-27-23(32)24(33)30-28-13-16-11-17(25)22(20(12-16)34-3)36-14-21(31)29-19-8-5-4-7-18(19)26/h4-5,7-8,11-13,15H,6,9-10,14H2,1-3H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-.

What are the key properties of N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 583.87 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 126167969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).