1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C20H25F3IN3O3 — CID 111202771

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(F)(F)F)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H24F3N3O3.HI/c1-24-19(26-12-15-7-8-17(27-2)18(10-15)28-3)25-11-14-5-4-6-16(9-14)29-13-20(21,22)23;/h4-10H,11-13H2,1-3H3,(H2,24,25,26);1H
InChIKeySHFSSNCZMVGLSI-UHFFFAOYSA-N
MW539.34 g/mol
LogP4.13
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111202771) has the molecular formula C20H25F3IN3O3 and a molecular weight of 539.34 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111202771
Molecular FormulaC20H25F3IN3O3
Molecular Weight539.34 g/mol
Exact Mass539.09
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(F)(F)F)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H24F3N3O3.HI/c1-24-19(26-12-15-7-8-17(27-2)18(10-15)28-3)25-11-14-5-4-6-16(9-14)29-13-20(21,22)23;/h4-10H,11-13H2,1-3H3,(H2,24,25,26);1H
InChIKeySHFSSNCZMVGLSI-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.34
LogP ≤ 54.13
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-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111249800
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111176806
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111201841
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111179366
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202755
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111248921
2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111259998

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111202771) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(OCC(F)(F)F)c1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SHFSSNCZMVGLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3.HI/c1-24-19(26-12-15-7-8-17(27-2)18(10-15)28-3)25-11-14-5-4-6-16(9-14)29-13-20(21,22)23;/h4-10H,11-13H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.34 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).