methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C19H29IN4O4 — CID 111592590

About methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111592590) has the molecular formula C19H29IN4O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
• PubChem CID: 111592590
• Molecular Formula: C19H29IN4O4
• Molecular Weight: 504.37 g/mol
• Exact Mass: 504.12
• IUPAC Name: methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C19H28N4O4.HI/c1-7-20-18(23-11-16-21-10-15(27-16)19(3,4)5)22-9-13-8-14(12(2)26-13)17(24)25-6;/h8,10H,7,9,11H2,1-6H3,(H2,20,22,23);1H
• InChIKey: WJOVQXFTAPEQEA-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

The IUPAC name of methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111592590) is methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

What is the SMILES notation for methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

The canonical SMILES for methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCc1ncc(C(C)(C)C)o1.I.

What is the InChIKey of methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

The InChIKey is WJOVQXFTAPEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4.HI/c1-7-20-18(23-11-16-21-10-15(27-16)19(3,4)5)22-9-13-8-14(12(2)26-13)17(24)25-6;/h8,10H,7,9,11H2,1-6H3,(H2,20,22,23);1H.

What are the key properties of methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111592590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).