N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C25H29ClN4O6 — CID 126274287

About N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126274287) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126274287
• Molecular Formula: C25H29ClN4O6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.18
• IUPAC Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C25H29ClN4O6/c1-3-34-21-12-17(13-28-30-25(33)24(32)27-14-19-5-4-10-35-19)11-20(26)23(21)36-15-22(31)29-18-8-6-16(2)7-9-18/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-/t19-/m1/s1
• InChIKey: PZUMQDQECWGNDA-VUYBTZSUSA-N
• XLogP: 2.81
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126274287) is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The InChIKey is PZUMQDQECWGNDA-VUYBTZSUSA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-3-34-21-12-17(13-28-30-25(33)24(32)27-14-19-5-4-10-35-19)11-20(26)23(21)36-15-22(31)29-18-8-6-16(2)7-9-18/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-/t19-/m1/s1.

What are the key properties of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 516.98 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126274287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).