Gabexate

C₁₆H₂₃N₃O₄ — CID 3447

About Gabexate

Gabexate (PubChem CID 3447) has the molecular formula C₁₆H₂₃N₃O₄ and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate.

Molecular Properties

• Compound Name: Gabexate
• PubChem CID: 3447
• Molecular Formula: C₁₆H₂₃N₃O₄
• Molecular Weight: 321.38 g/mol
• Exact Mass: 321.17
• IUPAC Name: ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
• SMILES: CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
• InChI: InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
• InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.38
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Gabexate?

The IUPAC name of Gabexate (CID 3447) is ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate.

What is the SMILES notation for Gabexate?

The canonical SMILES for Gabexate is CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1.

What is the InChIKey of Gabexate?

The InChIKey is YKGYIDJEEQRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19).

What are the key properties of Gabexate?

Gabexate has a molecular weight of 321.38 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Gabexate is sourced from PubChem (CID 3447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3447 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3257 — approved-drug record (CC BY-SA 4.0)

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