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

C20H25F3IN3O2 — CID 111870888

IUPAC1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C20H24F3N3O2.HI/c1-24-19(26-13-18(27-2)16-6-4-3-5-7-16)25-12-15-8-10-17(11-9-15)28-14-20(21,22)23;/h3-11,18H,12-14H2,1-2H3,(H2,24,25,26);1H
InChIKeySSVBAGFVICUKJV-UHFFFAOYSA-N
MW523.34 g/mol
LogP4.30
Rot. Bonds8

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

1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111870888) has the molecular formula C20H25F3IN3O2 and a molecular weight of 523.34 g/mol. Its IUPAC name is 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111870888
Molecular FormulaC20H25F3IN3O2
Molecular Weight523.34 g/mol
Exact Mass523.09
IUPAC Name1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C20H24F3N3O2.HI/c1-24-19(26-13-18(27-2)16-6-4-3-5-7-16)25-12-15-8-10-17(11-9-15)28-14-20(21,22)23;/h3-11,18H,12-14H2,1-2H3,(H2,24,25,26);1H
InChIKeySSVBAGFVICUKJV-UHFFFAOYSA-N
XLogP4.30
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.34
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870889
1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111131544
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871103
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871047
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111179366
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871682

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111870888) is 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(OC)c1ccccc1.I.
What is the InChIKey of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SSVBAGFVICUKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2.HI/c1-24-19(26-13-18(27-2)16-6-4-3-5-7-16)25-12-15-8-10-17(11-9-15)28-14-20(21,22)23;/h3-11,18H,12-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.34 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111870888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).