1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H24F4IN3O3 — CID 111368146

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C20H23F4N3O3.HI/c1-25-19(26-10-12-5-6-14(21)8-15(12)20(22,23)24)27-11-13-7-17(29-3)18(30-4)9-16(13)28-2;/h5-9H,10-11H2,1-4H3,(H2,25,26,27);1H
InChIKeyQZLRTDMTXCWWPJ-UHFFFAOYSA-N
MW557.33 g/mol
LogP4.35
Rot. Bonds7

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111368146) has the molecular formula C20H24F4IN3O3 and a molecular weight of 557.33 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111368146
Molecular FormulaC20H24F4IN3O3
Molecular Weight557.33 g/mol
Exact Mass557.08
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C20H23F4N3O3.HI/c1-25-19(26-10-12-5-6-14(21)8-15(12)20(22,23)24)27-11-13-7-17(29-3)18(30-4)9-16(13)28-2;/h5-9H,10-11H2,1-4H3,(H2,25,26,27);1H
InChIKeyQZLRTDMTXCWWPJ-UHFFFAOYSA-N
XLogP4.35
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889995
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889566
2-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368230
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903258

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111368146) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)cc1OC)NCc1ccc(F)cc1C(F)(F)F.I.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QZLRTDMTXCWWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O3.HI/c1-25-19(26-10-12-5-6-14(21)8-15(12)20(22,23)24)27-11-13-7-17(29-3)18(30-4)9-16(13)28-2;/h5-9H,10-11H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 557.33 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).