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

C21H27F3IN3O4 — CID 111368262

IUPAC1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C21H26F3N3O4.HI/c1-5-25-20(26-12-14-8-6-7-9-16(14)31-21(22,23)24)27-13-15-10-18(29-3)19(30-4)11-17(15)28-2;/h6-11H,5,12-13H2,1-4H3,(H2,25,26,27);1H
InChIKeyHPPCOPUTHXVLTE-UHFFFAOYSA-N
MW569.36 g/mol
LogP4.48
Rot. Bonds9

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

1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111368262) has the molecular formula C21H27F3IN3O4 and a molecular weight of 569.36 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111368262
Molecular FormulaC21H27F3IN3O4
Molecular Weight569.36 g/mol
Exact Mass569.10
IUPAC Name1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C21H26F3N3O4.HI/c1-5-25-20(26-12-14-8-6-7-9-16(14)31-21(22,23)24)27-13-15-10-18(29-3)19(30-4)11-17(15)28-2;/h6-11H,5,12-13H2,1-4H3,(H2,25,26,27);1H
InChIKeyHPPCOPUTHXVLTE-UHFFFAOYSA-N
XLogP4.48
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.36
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848024
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848020
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847613
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847837
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109416934
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368310
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111368262) is 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HPPCOPUTHXVLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4.HI/c1-5-25-20(26-12-14-8-6-7-9-16(14)31-21(22,23)24)27-13-15-10-18(29-3)19(30-4)11-17(15)28-2;/h6-11H,5,12-13H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 569.36 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).