1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

C19H30F3IN4O2 — CID 111262628

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111262628) has the molecular formula C19H30F3IN4O2 and a molecular weight of 530.37 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111262628
• Molecular Formula: C19H30F3IN4O2
• Molecular Weight: 530.37 g/mol
• Exact Mass: 530.14
• IUPAC Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NCC1CCCN1CC.I
• InChI: InChI=1S/C19H29F3N4O2.HI/c1-3-23-18(24-12-15-6-5-11-26(15)4-2)25-13-17(27)14-7-9-16(10-8-14)28-19(20,21)22;/h7-10,15,17,27H,3-6,11-13H2,1-2H3,(H2,23,24,25);1H
• InChIKey: FWMOXBJIWXJUPD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
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 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111262628) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NCC1CCCN1CC.I.

What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?

The InChIKey is FWMOXBJIWXJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2.HI/c1-3-23-18(24-12-15-6-5-11-26(15)4-2)25-13-17(27)14-7-9-16(10-8-14)28-19(20,21)22;/h7-10,15,17,27H,3-6,11-13H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 530.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111262628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).