2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C19H21F2IN4O2S — CID 111865835

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111865835) has the molecular formula C19H21F2IN4O2S and a molecular weight of 534.37 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111865835
• Molecular Formula: C19H21F2IN4O2S
• Molecular Weight: 534.37 g/mol
• Exact Mass: 534.04
• IUPAC Name: 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OC(F)F)NCc1coc(-c2cccs2)n1.I
• InChI: InChI=1S/C19H20F2N4O2S.HI/c1-2-22-19(23-10-13-6-3-4-7-15(13)27-18(20)21)24-11-14-12-26-17(25-14)16-8-5-9-28-16;/h3-9,12,18H,2,10-11H2,1H3,(H2,22,23,24);1H
• InChIKey: ARXVDLKBGQWNMR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	4.88
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-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111865835) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCc1coc(-c2cccs2)n1.I.

What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is ARXVDLKBGQWNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S.HI/c1-2-22-19(23-10-13-6-3-4-7-15(13)27-18(20)21)24-11-14-12-26-17(25-14)16-8-5-9-28-16;/h3-9,12,18H,2,10-11H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 534.37 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111865835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).