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

C19H31F3IN5O — CID 111209761

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCC1=CCCCC1.I
InChIInChI=1S/C19H30F3N5O.HI/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;/h7,13-14,28H,3-6,8-12H2,1-2H3,(H2,23,25,26);1H
InChIKeyXYFYKOVENHDMLL-UHFFFAOYSA-N
MW529.39 g/mol
LogP3.62
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111209761) has the molecular formula C19H31F3IN5O and a molecular weight of 529.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111209761
Molecular FormulaC19H31F3IN5O
Molecular Weight529.39 g/mol
Exact Mass529.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCC1=CCCCC1.I
InChIInChI=1S/C19H30F3N5O.HI/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;/h7,13-14,28H,3-6,8-12H2,1-2H3,(H2,23,25,26);1H
InChIKeyXYFYKOVENHDMLL-UHFFFAOYSA-N
XLogP3.62
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.39
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[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-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111135029
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
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-(2-butoxyethoxy)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111989472
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-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111985492
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111988300
1-ethyl-3-(2-phenylmethoxyethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111990937
1-ethyl-2-(2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111179322
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111997011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is XYFYKOVENHDMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O.HI/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;/h7,13-14,28H,3-6,8-12H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 529.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111209761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).