N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

C27H26BrClN4O5 — CID 126169805

About N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (PubChem CID 126169805) has the molecular formula C27H26BrClN4O5 and a molecular weight of 601.89 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
• PubChem CID: 126169805
• Molecular Formula: C27H26BrClN4O5
• Molecular Weight: 601.89 g/mol
• Exact Mass: 600.08
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
• SMILES: CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C27H26BrClN4O5/c1-2-3-13-37-23-10-8-21(9-11-23)32-26(35)27(36)33-30-16-18-14-19(28)7-12-24(18)38-17-25(34)31-22-6-4-5-20(29)15-22/h4-12,14-16H,2-3,13,17H2,1H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-
• InChIKey: SRUTYMIIMLQOQD-UHBFCERESA-N
• XLogP: 5.39
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (CID 126169805) is N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2cccc(Cl)c2)cc1.

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

The InChIKey is SRUTYMIIMLQOQD-UHBFCERESA-N. The full InChI is InChI=1S/C27H26BrClN4O5/c1-2-3-13-37-23-10-8-21(9-11-23)32-26(35)27(36)33-30-16-18-14-19(28)7-12-24(18)38-17-25(34)31-22-6-4-5-20(29)15-22/h4-12,14-16H,2-3,13,17H2,1H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-.

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

N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide has a molecular weight of 601.89 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is sourced from PubChem (CID 126169805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).