1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C22H24F3N3O — CID 109416848

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 109416848) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 109416848
• Molecular Formula: C22H24F3N3O
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.19
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H24F3N3O/c1-3-26-20(28-16-21(2,29)18-11-5-4-6-12-18)27-14-8-10-17-9-7-13-19(15-17)22(23,24)25/h4-7,9,11-13,15,29H,3,14,16H2,1-2H3,(H2,26,27,28)
• InChIKey: AGOIPPJLCQCAKI-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 56.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 109416848) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The InChIKey is AGOIPPJLCQCAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-3-26-20(28-16-21(2,29)18-11-5-4-6-12-18)27-14-8-10-17-9-7-13-19(15-17)22(23,24)25/h4-7,9,11-13,15,29H,3,14,16H2,1-2H3,(H2,26,27,28).

What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 403.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 109416848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).