Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C₁₉H₃₂IN₃O₃ — CID 111942810

About Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111942810) has the molecular formula C₁₉H₃₂IN₃O₃ and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

• Compound Name: Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• PubChem CID: 111942810
• Molecular Formula: C₁₉H₃₂IN₃O₃
• Molecular Weight: 477.39 g/mol
• Exact Mass: 477.15
• IUPAC Name: methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCC(C)C.I
• InChI: InChI=1S/C19H31N3O3.HI/c1-6-20-19(21-11-7-8-14(2)3)22-13-15-9-10-17(24-4)16(12-15)18(23)25-5;/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22);1H
• InChIKey: PYLPBTVJLSPDGK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The IUPAC name of Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111942810) is methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

What is the SMILES notation for Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The canonical SMILES for Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCC(C)C.I.

What is the InChIKey of Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The InChIKey is PYLPBTVJLSPDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-6-20-19(21-11-7-8-14(2)3)22-13-15-9-10-17(24-4)16(12-15)18(23)25-5;/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22);1H.

What are the key properties of Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111942810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111942810 — identifiers, structure, computed properties (public domain)

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