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

C17H27F3IN3O2 — CID 111943966

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-3-24-13-5-4-11-22-16(21-2)23-12-10-14-6-8-15(9-7-14)25-17(18,19)20;/h6-9H,3-5,10-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJMUFWVLMYXWSLE-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.73
Rot. Bonds10

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

1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111943966) has the molecular formula C17H27F3IN3O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111943966
Molecular FormulaC17H27F3IN3O2
Molecular Weight489.32 g/mol
Exact Mass489.11
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-3-24-13-5-4-11-22-16(21-2)23-12-10-14-6-8-15(9-7-14)25-17(18,19)20;/h6-9H,3-5,10-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJMUFWVLMYXWSLE-UHFFFAOYSA-N
XLogP3.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.73
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-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-(cyclopropylmethyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111867838
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111344939
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111943966) is 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is JMUFWVLMYXWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2.HI/c1-3-24-13-5-4-11-22-16(21-2)23-12-10-14-6-8-15(9-7-14)25-17(18,19)20;/h6-9H,3-5,10-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 489.32 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111943966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).