2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C22H24Cl3N3O — CID 50860928

About 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50860928) has the molecular formula C22H24Cl3N3O and a molecular weight of 452.81 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50860928
• Molecular Formula: C22H24Cl3N3O
• Molecular Weight: 452.81 g/mol
• Exact Mass: 451.10
• IUPAC Name: 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: CCN1c2cc(Cl)c(/C=N\NC(=O)c3ccc(Cl)cc3Cl)cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H24Cl3N3O/c1-5-28-20-10-18(24)14(8-17(20)13(2)11-22(28,3)4)12-26-27-21(29)16-7-6-15(23)9-19(16)25/h6-10,12-13H,5,11H2,1-4H3,(H,27,29)/b26-12-
• InChIKey: CXUDZUOTFKLITR-ZRGSRPPYSA-N
• XLogP: 6.52
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50860928) is 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CCN1c2cc(Cl)c(/C=N\NC(=O)c3ccc(Cl)cc3Cl)cc2C(C)CC1(C)C.

What is the InChIKey of 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is CXUDZUOTFKLITR-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O/c1-5-28-20-10-18(24)14(8-17(20)13(2)11-22(28,3)4)12-26-27-21(29)16-7-6-15(23)9-19(16)25/h6-10,12-13H,5,11H2,1-4H3,(H,27,29)/b26-12-.

What are the key properties of 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 452.81 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50860928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).