N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide

C22H23ClN4O3 — CID 50866862

About N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide

N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 50866862) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
• PubChem CID: 50866862
• Molecular Formula: C22H23ClN4O3
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
• SMILES: CCN1c2cc(Cl)c(/C=N\NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C22H23ClN4O3/c1-5-26-20-11-19(23)16(10-18(20)14(2)12-22(26,3)4)13-24-25-21(28)15-6-8-17(9-7-15)27(29)30/h6-13H,5H2,1-4H3,(H,25,28)/b24-13-
• InChIKey: QECGGHCFAJBQKG-CFRMEGHHSA-N
• XLogP: 5.03
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide?

The IUPAC name of N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide (CID 50866862) is N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide.

What is the SMILES notation for N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide?

The canonical SMILES for N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide is CCN1c2cc(Cl)c(/C=N\NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C(C)=CC1(C)C.

What is the InChIKey of N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide?

The InChIKey is QECGGHCFAJBQKG-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-5-26-20-11-19(23)16(10-18(20)14(2)12-22(26,3)4)13-24-25-21(28)15-6-8-17(9-7-15)27(29)30/h6-13H,5H2,1-4H3,(H,25,28)/b24-13-.

What are the key properties of N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide?

N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 426.90 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 50866862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).