3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C21H23Br2N3O2 — CID 50858239

About 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50858239) has the molecular formula C21H23Br2N3O2 and a molecular weight of 509.24 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50858239
• Molecular Formula: C21H23Br2N3O2
• Molecular Weight: 509.24 g/mol
• Exact Mass: 507.02
• IUPAC Name: 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: CC1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cc(Br)c(O)c(Br)c3)cc21
• InChI: InChI=1S/C21H23Br2N3O2/c1-12-10-21(2,3)26(4)18-6-5-13(7-15(12)18)11-24-25-20(28)14-8-16(22)19(27)17(23)9-14/h5-9,11-12,27H,10H2,1-4H3,(H,25,28)/b24-11-
• InChIKey: PEAGIVHIJFWEGP-MYKKPKGFSA-N
• XLogP: 5.40
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.24
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50858239) is 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CC1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cc(Br)c(O)c(Br)c3)cc21.

What is the InChIKey of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is PEAGIVHIJFWEGP-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H23Br2N3O2/c1-12-10-21(2,3)26(4)18-6-5-13(7-15(12)18)11-24-25-20(28)14-8-16(22)19(27)17(23)9-14/h5-9,11-12,27H,10H2,1-4H3,(H,25,28)/b24-11-.

What are the key properties of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 509.24 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50858239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).