N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

C21H25N5O4 — CID 133170349

About N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 133170349) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• PubChem CID: 133170349
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• SMILES: CCN1c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)CC1(C)C
• InChI: InChI=1S/C21H25N5O4/c1-5-24-19-9-6-15(10-17(19)14(2)12-21(24,3)4)13-22-23-18-8-7-16(25(27)28)11-20(18)26(29)30/h6-11,13-14,23H,5,12H2,1-4H3/b22-13+
• InChIKey: RKPYQYSFEJCKFZ-LPYMAVHISA-N
• XLogP: 5.06
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The IUPAC name of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (CID 133170349) is N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

What is the SMILES notation for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The canonical SMILES for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is CCN1c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)CC1(C)C.

What is the InChIKey of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The InChIKey is RKPYQYSFEJCKFZ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N5O4/c1-5-24-19-9-6-15(10-17(19)14(2)12-21(24,3)4)13-22-23-18-8-7-16(25(27)28)11-20(18)26(29)30/h6-11,13-14,23H,5,12H2,1-4H3/b22-13+.

What are the key properties of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 411.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 133170349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).