2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C20H29F3IN5S — CID 111689113

About 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689113) has the molecular formula C20H29F3IN5S and a molecular weight of 555.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689113
• Molecular Formula: C20H29F3IN5S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 555.11
• IUPAC Name: 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(Cc1ccccc1)N(C)C)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C20H28F3N5S.HI/c1-4-24-19(25-11-10-18-27-17(14-29-18)20(21,22)23)26-13-16(28(2)3)12-15-8-6-5-7-9-15;/h5-9,14,16H,4,10-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: PSLPHBUADVKNJX-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.05
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-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689113) is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(Cc1ccccc1)N(C)C)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is PSLPHBUADVKNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5S.HI/c1-4-24-19(25-11-10-18-27-17(14-29-18)20(21,22)23)26-13-16(28(2)3)12-15-8-6-5-7-9-15;/h5-9,14,16H,4,10-13H2,1-3H3,(H2,24,25,26);1H.

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

2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 555.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).