Ethoheptazine

C₁₆H₂₃NO₂ — CID 6469

About Ethoheptazine

Ethoheptazine (PubChem CID 6469) has the molecular formula C₁₆H₂₃NO₂ and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 1-methyl-4-phenylazepane-4-carboxylate.

Molecular Properties

• Compound Name: Ethoheptazine
• PubChem CID: 6469
• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.37 g/mol
• Exact Mass: 261.17
• IUPAC Name: ethyl 1-methyl-4-phenylazepane-4-carboxylate
• SMILES: CCOC(=O)C1(c2ccccc2)CCCN(C)CC1
• InChI: InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
• InChIKey: WGJHHMKQBWSQIY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.37
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Ethoheptazine?

The IUPAC name of Ethoheptazine (CID 6469) is ethyl 1-methyl-4-phenylazepane-4-carboxylate.

What is the SMILES notation for Ethoheptazine?

The canonical SMILES for Ethoheptazine is CCOC(=O)C1(c2ccccc2)CCCN(C)CC1.

What is the InChIKey of Ethoheptazine?

The InChIKey is WGJHHMKQBWSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3.

What are the key properties of Ethoheptazine?

Ethoheptazine has a molecular weight of 261.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethoheptazine is sourced from PubChem (CID 6469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6469 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1085 — approved-drug record (CC BY-SA 4.0)

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