N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide

C21H20Cl3N3O5 — CID 126027677

About N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide

N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide (PubChem CID 126027677) has the molecular formula C21H20Cl3N3O5 and a molecular weight of 500.77 g/mol. Its IUPAC name is N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
• PubChem CID: 126027677
• Molecular Formula: C21H20Cl3N3O5
• Molecular Weight: 500.77 g/mol
• Exact Mass: 499.05
• IUPAC Name: N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
• SMILES: O=C(COc1cc(Cl)cc(Cl)c1Cl)N/N=C\c1ccc(OCC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C21H20Cl3N3O5/c22-15-9-17(23)21(24)18(10-15)32-12-19(28)26-25-11-14-1-3-16(4-2-14)31-13-20(29)27-5-7-30-8-6-27/h1-4,9-11H,5-8,12-13H2,(H,26,28)/b25-11-
• InChIKey: XVKOCGJNIVXRGM-GATIEOLUSA-N
• XLogP: 3.41
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide?

The IUPAC name of N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide (CID 126027677) is N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide.

What is the SMILES notation for N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide?

The canonical SMILES for N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)cc(Cl)c1Cl)N/N=C\c1ccc(OCC(=O)N2CCOCC2)cc1.

What is the InChIKey of N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide?

The InChIKey is XVKOCGJNIVXRGM-GATIEOLUSA-N. The full InChI is InChI=1S/C21H20Cl3N3O5/c22-15-9-17(23)21(24)18(10-15)32-12-19(28)26-25-11-14-1-3-16(4-2-14)31-13-20(29)27-5-7-30-8-6-27/h1-4,9-11H,5-8,12-13H2,(H,26,28)/b25-11-.

What are the key properties of N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide?

N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide has a molecular weight of 500.77 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 126027677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).