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

C16H25F3IN3O2 — CID 111848436

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C16H24F3N3O2.HI/c1-3-23-11-7-6-10-21-15(20-2)22-12-13-8-4-5-9-14(13)24-16(17,18)19;/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyJRRJGDLZOSTEPZ-UHFFFAOYSA-N
MW475.29 g/mol
LogP3.68
Rot. Bonds9

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

1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848436) has the molecular formula C16H25F3IN3O2 and a molecular weight of 475.29 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111848436
Molecular FormulaC16H25F3IN3O2
Molecular Weight475.29 g/mol
Exact Mass475.09
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C16H24F3N3O2.HI/c1-3-23-11-7-6-10-21-15(20-2)22-12-13-8-4-5-9-14(13)24-16(17,18)19;/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyJRRJGDLZOSTEPZ-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 53.68
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-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111398434
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847482
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848436) is 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JRRJGDLZOSTEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2.HI/c1-3-23-11-7-6-10-21-15(20-2)22-12-13-8-4-5-9-14(13)24-16(17,18)19;/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 475.29 g/mol, XLogP of 3.68, 9 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-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).