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

C25H22Cl2N4O5 — CID 126276759

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

N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 126276759) has the molecular formula C25H22Cl2N4O5 and a molecular weight of 529.38 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• PubChem CID: 126276759
• Molecular Formula: C25H22Cl2N4O5
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.10
• IUPAC Name: N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• SMILES: CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H22Cl2N4O5/c1-2-35-22-10-6-4-8-20(22)30-24(33)25(34)31-28-14-16-7-3-5-9-21(16)36-15-23(32)29-17-11-12-18(26)19(27)13-17/h3-14H,2,15H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-14-
• InChIKey: RAOCMWLAAQQQDO-MUXKCCDJSA-N
• XLogP: 4.50
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.50
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)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 126276759) is N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is RAOCMWLAAQQQDO-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5/c1-2-35-22-10-6-4-8-20(22)30-24(33)25(34)31-28-14-16-7-3-5-9-21(16)36-15-23(32)29-17-11-12-18(26)19(27)13-17/h3-14H,2,15H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-14-.

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

N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 529.38 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 126276759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).