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

C18H20ClIN4OS — CID 111176185

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111176185) has the molecular formula C18H20ClIN4OS and a molecular weight of 502.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111176185
• Molecular Formula: C18H20ClIN4OS
• Molecular Weight: 502.81 g/mol
• Exact Mass: 502.01
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cl)c1)NCc1coc(-c2cccs2)n1.I
• InChI: InChI=1S/C18H19ClN4OS.HI/c1-2-20-18(21-10-13-5-3-6-14(19)9-13)22-11-15-12-24-17(23-15)16-7-4-8-25-16;/h3-9,12H,2,10-11H2,1H3,(H2,20,21,22);1H
• InChIKey: CWBYPLWDUVJLGV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.81
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111176185) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCc1coc(-c2cccs2)n1.I.

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

The InChIKey is CWBYPLWDUVJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS.HI/c1-2-20-18(21-10-13-5-3-6-14(19)9-13)22-11-15-12-24-17(23-15)16-7-4-8-25-16;/h3-9,12H,2,10-11H2,1H3,(H2,20,21,22);1H.

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.81 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).