1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C12H24F3IN4O — CID 110940091

IUPAC1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4O.HI/c1-3-16-11(17-5-7-20-2)18-10-4-6-19(8-10)9-12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyVMJXSESVUPSJKJ-UHFFFAOYSA-N
MW424.25 g/mol
LogP1.44
Rot. Bonds6

About 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110940091) has the molecular formula C12H24F3IN4O and a molecular weight of 424.25 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID110940091
Molecular FormulaC12H24F3IN4O
Molecular Weight424.25 g/mol
Exact Mass424.09
IUPAC Name1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4O.HI/c1-3-16-11(17-5-7-20-2)18-10-4-6-19(8-10)9-12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyVMJXSESVUPSJKJ-UHFFFAOYSA-N
XLogP1.44
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110940091) is 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCOC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is VMJXSESVUPSJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O.HI/c1-3-16-11(17-5-7-20-2)18-10-4-6-19(8-10)9-12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 424.25 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110940091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).