1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C17H21F3IN3O2 — CID 110937751

IUPAC1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCOc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H20F3N3O2.HI/c1-2-21-16(23-12-15-4-3-10-24-15)22-9-11-25-14-7-5-13(6-8-14)17(18,19)20;/h3-8,10H,2,9,11-12H2,1H3,(H2,21,22,23);1H
InChIKeySQPJWLLIBJTDQB-UHFFFAOYSA-N
MW483.27 g/mol
LogP4.05
Rot. Bonds7

About 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 110937751) has the molecular formula C17H21F3IN3O2 and a molecular weight of 483.27 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID110937751
Molecular FormulaC17H21F3IN3O2
Molecular Weight483.27 g/mol
Exact Mass483.06
IUPAC Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCOc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H20F3N3O2.HI/c1-2-21-16(23-12-15-4-3-10-24-15)22-9-11-25-14-7-5-13(6-8-14)17(18,19)20;/h3-8,10H,2,9,11-12H2,1H3,(H2,21,22,23);1H
InChIKeySQPJWLLIBJTDQB-UHFFFAOYSA-N
XLogP4.05
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 54.05
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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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937367
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 111399864
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790021
2-(2-ethoxyethyl)-1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111894815
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111790022
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 110937490
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110965775
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110938719
1-(2-cyclopropylethyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111604926

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 110937751) is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCCOc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is SQPJWLLIBJTDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2.HI/c1-2-21-16(23-12-15-4-3-10-24-15)22-9-11-25-14-7-5-13(6-8-14)17(18,19)20;/h3-8,10H,2,9,11-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 483.27 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110937751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).