1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C18H22F3N3O2S — CID 109419316

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(C)(O)c1cccs1
InChIInChI=1S/C18H22F3N3O2S/c1-3-22-16(24-12-17(2,25)15-9-6-10-27-15)23-11-13-7-4-5-8-14(13)26-18(19,20)21/h4-10,25H,3,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyKGBPVBYKBFATFK-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.61
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 109419316) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID109419316
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(C)(O)c1cccs1
InChIInChI=1S/C18H22F3N3O2S/c1-3-22-16(24-12-17(2,25)15-9-6-10-27-15)23-11-13-7-4-5-8-14(13)26-18(19,20)21/h4-10,25H,3,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyKGBPVBYKBFATFK-UHFFFAOYSA-N
XLogP3.61
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420546
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420054
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109419966
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420030
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111634791

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 109419316) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is KGBPVBYKBFATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-3-22-16(24-12-17(2,25)15-9-6-10-27-15)23-11-13-7-4-5-8-14(13)26-18(19,20)21/h4-10,25H,3,11-12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 401.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109419316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).