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

C29H32N4O5 — CID 126255090

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

N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126255090) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126255090
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)cc1
• InChI: InChI=1S/C29H32N4O5/c1-4-5-16-37-24-13-9-23(10-14-24)31-28(35)29(36)33-30-18-22-7-11-25(12-8-22)38-19-27(34)32-26-15-6-20(2)17-21(26)3/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-18-
• InChIKey: HWEADJGOBCDZHL-YKQZZPSBSA-N
• XLogP: 4.59
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.59
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)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126255090) is N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)cc1.

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

The InChIKey is HWEADJGOBCDZHL-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-4-5-16-37-24-13-9-23(10-14-24)31-28(35)29(36)33-30-18-22-7-11-25(12-8-22)38-19-27(34)32-26-15-6-20(2)17-21(26)3/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-18-.

What are the key properties of N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 516.60 g/mol, XLogP of 4.59, 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)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126255090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).