N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C27H26Cl2N4O5 — CID 126167615

About N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126167615) has the molecular formula C27H26Cl2N4O5 and a molecular weight of 557.43 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126167615
• Molecular Formula: C27H26Cl2N4O5
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1
• InChI: InChI=1S/C27H26Cl2N4O5/c1-2-3-13-37-21-10-7-19(8-11-21)32-26(35)27(36)33-30-16-18-5-4-6-22(14-18)38-17-25(34)31-20-9-12-23(28)24(29)15-20/h4-12,14-16H,2-3,13,17H2,1H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-
• InChIKey: SYUHWJIWVGFORL-UHBFCERESA-N
• XLogP: 5.28
• 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	557.43
LogP ≤ 5	5.28
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-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126167615) is N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1.

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

The InChIKey is SYUHWJIWVGFORL-UHBFCERESA-N. The full InChI is InChI=1S/C27H26Cl2N4O5/c1-2-3-13-37-21-10-7-19(8-11-21)32-26(35)27(36)33-30-16-18-5-4-6-22(14-18)38-17-25(34)31-20-9-12-23(28)24(29)15-20/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-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 557.43 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126167615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).