2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C15H24F3IN4 — CID 111546176

IUPAC2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C15H23F3N4.HI/c1-3-19-14(21-11-13-7-5-4-6-8-13)20-9-10-22(2)12-15(16,17)18;/h4-8H,3,9-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyLVXWRINJWIZLGK-UHFFFAOYSA-N
MW444.28 g/mol
LogP2.85
Rot. Bonds7

About 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111546176) has the molecular formula C15H24F3IN4 and a molecular weight of 444.28 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111546176
Molecular FormulaC15H24F3IN4
Molecular Weight444.28 g/mol
Exact Mass444.10
IUPAC Name2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C15H23F3N4.HI/c1-3-19-14(21-11-13-7-5-4-6-8-13)20-9-10-22(2)12-15(16,17)18;/h4-8H,3,9-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyLVXWRINJWIZLGK-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836298
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111839821
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111173993
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111250393
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181866
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111838916
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109407973
1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835300
2-benzyl-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604528
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555618

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111546176) is 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is LVXWRINJWIZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4.HI/c1-3-19-14(21-11-13-7-5-4-6-8-13)20-9-10-22(2)12-15(16,17)18;/h4-8H,3,9-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 444.28 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111546176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).