Etifoxine

C₁₇H₁₇ClN₂O — CID 135413553

About Etifoxine

Etifoxine (PubChem CID 135413553) has the molecular formula C₁₇H₁₇ClN₂O and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine.

Molecular Properties

• Compound Name: Etifoxine
• PubChem CID: 135413553
• Molecular Formula: C₁₇H₁₇ClN₂O
• Molecular Weight: 300.79 g/mol
• Exact Mass: 300.10
• IUPAC Name: 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
• SMILES: CC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1
• InChI: InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
• InChIKey: IBYCYJFUEJQSMK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.79
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Etifoxine?

The IUPAC name of Etifoxine (CID 135413553) is 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine.

What is the SMILES notation for Etifoxine?

The canonical SMILES for Etifoxine is CC/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1.

What is the InChIKey of Etifoxine?

The InChIKey is IBYCYJFUEJQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20).

What are the key properties of Etifoxine?

Etifoxine has a molecular weight of 300.79 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Etifoxine is sourced from PubChem (CID 135413553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135413553 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1099 — approved-drug record (CC BY-SA 4.0)

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