3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

C21H21Br2N3O6 — CID 126019355

About 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide

3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (PubChem CID 126019355) has the molecular formula C21H21Br2N3O6 and a molecular weight of 571.22 g/mol. Its IUPAC name is 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
• PubChem CID: 126019355
• Molecular Formula: C21H21Br2N3O6
• Molecular Weight: 571.22 g/mol
• Exact Mass: 568.98
• IUPAC Name: 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H21Br2N3O6/c1-30-18-8-13(2-3-17(18)32-12-19(27)26-4-6-31-7-5-26)11-24-25-21(29)15-9-14(22)10-16(23)20(15)28/h2-3,8-11,28H,4-7,12H2,1H3,(H,25,29)/b24-11-
• InChIKey: KLZFQUGZPYJONM-MYKKPKGFSA-N
• XLogP: 2.93
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.22
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?

The IUPAC name of 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide (CID 126019355) is 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide?

The InChIKey is KLZFQUGZPYJONM-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H21Br2N3O6/c1-30-18-8-13(2-3-17(18)32-12-19(27)26-4-6-31-7-5-26)11-24-25-21(29)15-9-14(22)10-16(23)20(15)28/h2-3,8-11,28H,4-7,12H2,1H3,(H,25,29)/b24-11-.

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

3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 571.22 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-2-hydroxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126019355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).