1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C19H26F3N5O — CID 111135029

IUPAC1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCc1ccccc1
InChIInChI=1S/C19H26F3N5O/c1-3-23-17(25-11-9-15-7-5-4-6-8-15)26-12-10-18(28,19(20,21)22)16-24-13-14-27(16)2/h4-8,13-14,28H,3,9-12H2,1-2H3,(H2,23,25,26)
InChIKeyGMHWAWQOWVPCQU-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.36
Rot. Bonds8

About 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111135029) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111135029
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCc1ccccc1
InChIInChI=1S/C19H26F3N5O/c1-3-23-17(25-11-9-15-7-5-4-6-8-15)26-12-10-18(28,19(20,21)22)16-24-13-14-27(16)2/h4-8,13-14,28H,3,9-12H2,1-2H3,(H2,23,25,26)
InChIKeyGMHWAWQOWVPCQU-UHFFFAOYSA-N
XLogP2.36
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.36
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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111197439
1-ethyl-3-(2-phenylmethoxyethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111990937
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111988152
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111991034
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111209761
1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110952015
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111002955
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111989797
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111989472
1-ethyl-2-(2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111179322
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111999908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111135029) is 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is GMHWAWQOWVPCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-3-23-17(25-11-9-15-7-5-4-6-8-15)26-12-10-18(28,19(20,21)22)16-24-13-14-27(16)2/h4-8,13-14,28H,3,9-12H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 397.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111135029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).