N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C27H27ClN4O5 — CID 126277329

About N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 126277329) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• PubChem CID: 126277329
• Molecular Formula: C27H27ClN4O5
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• SMILES: CCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C27H27ClN4O5/c1-4-36-24-8-6-5-7-22(24)31-26(34)27(35)32-29-15-19-14-20(28)10-12-23(19)37-16-25(33)30-21-11-9-17(2)13-18(21)3/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-15-
• InChIKey: KFCCGEPNISKKLN-FDVSRXAVSA-N
• XLogP: 4.46
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.46
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)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 126277329) is N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1cc(Cl)ccc1OCC(=O)Nc1ccc(C)cc1C.

What is the InChIKey of N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The InChIKey is KFCCGEPNISKKLN-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-4-36-24-8-6-5-7-22(24)31-26(34)27(35)32-29-15-19-14-20(28)10-12-23(19)37-16-25(33)30-21-11-9-17(2)13-18(21)3/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-15-.

What are the key properties of N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 522.99 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 126277329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).