N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C28H28N4O5 — CID 126269451

About N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126269451) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• PubChem CID: 126269451
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• SMILES: C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2cccc(C)c2C)cc1
• InChI: InChI=1S/C28H28N4O5/c1-4-16-36-23-14-12-22(13-15-23)30-27(34)28(35)32-29-17-21-9-5-6-11-25(21)37-18-26(33)31-24-10-7-8-19(2)20(24)3/h4-15,17H,1,16,18H2,2-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-17-
• InChIKey: BMOGXZZMNGPRAT-RHANQZHGSA-N
• XLogP: 3.97
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126269451) is N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2cccc(C)c2C)cc1.

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

The InChIKey is BMOGXZZMNGPRAT-RHANQZHGSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-4-16-36-23-14-12-22(13-15-23)30-27(34)28(35)32-29-17-21-9-5-6-11-25(21)37-18-26(33)31-24-10-7-8-19(2)20(24)3/h4-15,17H,1,16,18H2,2-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-17-.

What are the key properties of N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 500.56 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126269451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).