3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C22H25Cl2N3O2 — CID 50859836

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

3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50859836) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50859836
• Molecular Formula: C22H25Cl2N3O2
• Molecular Weight: 434.37 g/mol
• Exact Mass: 433.13
• IUPAC Name: 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: COc1cc2c(cc1/C=N\NC(=O)c1ccc(Cl)c(Cl)c1)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C22H25Cl2N3O2/c1-13-11-22(2,3)27(4)19-10-20(29-5)15(8-16(13)19)12-25-26-21(28)14-6-7-17(23)18(24)9-14/h6-10,12-13H,11H2,1-5H3,(H,26,28)/b25-12-
• InChIKey: RARBBAZZXRVWKR-ROTLSHHCSA-N
• XLogP: 5.49
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50859836) is 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is COc1cc2c(cc1/C=N\NC(=O)c1ccc(Cl)c(Cl)c1)C(C)CC(C)(C)N2C.

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

The InChIKey is RARBBAZZXRVWKR-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-13-11-22(2,3)27(4)19-10-20(29-5)15(8-16(13)19)12-25-26-21(28)14-6-7-17(23)18(24)9-14/h6-10,12-13H,11H2,1-5H3,(H,26,28)/b25-12-.

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

3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 434.37 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50859836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).