2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C22H36F3IN4O — CID 109493352

About 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109493352) has the molecular formula C22H36F3IN4O and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109493352
• Molecular Formula: C22H36F3IN4O
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C22H35F3N4O.HI/c1-5-26-20(27-12-16-10-11-29(14-16)15-22(23,24)25)28-13-19(30)17-6-8-18(9-7-17)21(2,3)4;/h6-9,16,19,30H,5,10-15H2,1-4H3,(H2,26,27,28);1H
• InChIKey: RWFXVQIRBBETAW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 109493352) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is RWFXVQIRBBETAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O.HI/c1-5-26-20(27-12-16-10-11-29(14-16)15-22(23,24)25)28-13-19(30)17-6-8-18(9-7-17)21(2,3)4;/h6-9,16,19,30H,5,10-15H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109493352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).