1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C21H26F3N3O2 — CID 109417884

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCC(C)(O)c1ccccc1
InChIInChI=1S/C21H26F3N3O2/c1-3-25-19(27-14-20(2,28)17-10-5-4-6-11-17)26-13-16-9-7-8-12-18(16)29-15-21(22,23)24/h4-12,28H,3,13-15H2,1-2H3,(H2,25,26,27)
InChIKeyKXAYTSZSNFFXGP-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.59
Rot. Bonds8

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 109417884) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID109417884
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCC(C)(O)c1ccccc1
InChIInChI=1S/C21H26F3N3O2/c1-3-25-19(27-14-20(2,28)17-10-5-4-6-11-17)26-13-16-9-7-8-12-18(16)29-15-21(22,23)24/h4-12,28H,3,13-15H2,1-2H3,(H2,25,26,27)
InChIKeyKXAYTSZSNFFXGP-UHFFFAOYSA-N
XLogP3.59
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109416934
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111355861
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973055
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111553744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 109417884) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is KXAYTSZSNFFXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-3-25-19(27-14-20(2,28)17-10-5-4-6-11-17)26-13-16-9-7-8-12-18(16)29-15-21(22,23)24/h4-12,28H,3,13-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 409.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).