N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C29H32N4O5 — CID 126256117

About N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126256117) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
• PubChem CID: 126256117
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C29H32N4O5/c1-6-37-24-15-22(16-30-33-29(36)28(35)32-27-20(4)11-8-12-21(27)5)13-14-23(24)38-17-25(34)31-26-18(2)9-7-10-19(26)3/h7-16H,6,17H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-
• InChIKey: KBIPZBOERALGIJ-UHBFCERESA-N
• XLogP: 4.43
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.43
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)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126256117) is N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1c(C)cccc1C.

What is the InChIKey of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The InChIKey is KBIPZBOERALGIJ-UHBFCERESA-N. The full InChI is InChI=1S/C29H32N4O5/c1-6-37-24-15-22(16-30-33-29(36)28(35)32-27-20(4)11-8-12-21(27)5)13-14-23(24)38-17-25(34)31-26-18(2)9-7-10-19(26)3/h7-16H,6,17H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-.

What are the key properties of N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 516.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126256117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).