2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C19H26F3IN4O2S — CID 111688207

About 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111688207) has the molecular formula C19H26F3IN4O2S and a molecular weight of 558.41 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111688207
• Molecular Formula: C19H26F3IN4O2S
• Molecular Weight: 558.41 g/mol
• Exact Mass: 558.08
• IUPAC Name: 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C19H25F3N4O2S.HI/c1-4-23-18(24-9-8-17-26-16(12-29-17)19(20,21)22)25-11-13-6-7-14(28-5-2)15(10-13)27-3;/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,23,24,25);1H
• InChIKey: NJRWRSXQBXCDFR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	4.49
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-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111688207) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is NJRWRSXQBXCDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2S.HI/c1-4-23-18(24-9-8-17-26-16(12-29-17)19(20,21)22)25-11-13-6-7-14(28-5-2)15(10-13)27-3;/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 558.41 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111688207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).