2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H32IN5O2 — CID 111676143

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111676143) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111676143
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCC)NCc1cc(C(CC)CC)no1.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-5-15(6-2)18-12-17(27-25-18)14-24-20(21-7-3)23-13-16-10-9-11-22-19(16)26-8-4;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,21,23,24);1H
• InChIKey: LPCFAMRZDVUYDG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
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 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111676143) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCc1cc(C(CC)CC)no1.I.

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

The InChIKey is LPCFAMRZDVUYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-5-15(6-2)18-12-17(27-25-18)14-24-20(21-7-3)23-13-16-10-9-11-22-19(16)26-8-4;/h9-12,15H,5-8,13-14H2,1-4H3,(H2,21,23,24);1H.

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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111676143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).