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

C28H29ClN4O5 — CID 126181289

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

N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126181289) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• PubChem CID: 126181289
• Molecular Formula: C28H29ClN4O5
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.18
• IUPAC Name: N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• SMILES: CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C28H29ClN4O5/c1-4-13-37-23-10-8-22(9-11-23)31-27(35)28(36)33-30-16-20-15-21(29)7-12-25(20)38-17-26(34)32-24-14-18(2)5-6-19(24)3/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-16-
• InChIKey: XTKKKESLFHFWOW-UHBFCERESA-N
• XLogP: 4.85
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	4.85
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-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126181289) is N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2cc(C)ccc2C)cc1.

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

The InChIKey is XTKKKESLFHFWOW-UHBFCERESA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-4-13-37-23-10-8-22(9-11-23)31-27(35)28(36)33-30-16-20-15-21(29)7-12-25(20)38-17-26(34)32-24-14-18(2)5-6-19(24)3/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,35)(H,32,34)(H,33,36)/b30-16-.

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

N'-[(Z)-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 537.02 g/mol, XLogP of 4.85, 10 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-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126181289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).