1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C14H21IN4O3 — CID 119141589

About 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 119141589) has the molecular formula C14H21IN4O3 and a molecular weight of 420.25 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119141589
• Molecular Formula: C14H21IN4O3
• Molecular Weight: 420.25 g/mol
• Exact Mass: 420.07
• IUPAC Name: 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(C)no1)NCC(O)c1ccc(C)o1.I
• InChI: InChI=1S/C14H20N4O3.HI/c1-9-6-11(21-18-9)7-16-14(15-3)17-8-12(19)13-5-4-10(2)20-13;/h4-6,12,19H,7-8H2,1-3H3,(H2,15,16,17);1H
• InChIKey: PDWISIYNQINZGY-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 95.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.25
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 119141589) is 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C)no1)NCC(O)c1ccc(C)o1.I.

What is the InChIKey of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is PDWISIYNQINZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3.HI/c1-9-6-11(21-18-9)7-16-14(15-3)17-8-12(19)13-5-4-10(2)20-13;/h4-6,12,19H,7-8H2,1-3H3,(H2,15,16,17);1H.

What are the key properties of 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 420.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119141589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).