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

C19H35F3IN5O — CID 111127830

IUPAC1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C19H34F3N5O.HI/c1-5-8-9-15(6-2)14-26-17(23-7-3)25-11-10-18(28,19(20,21)22)16-24-12-13-27(16)4;/h12-13,15,28H,5-11,14H2,1-4H3,(H2,23,25,26);1H
InChIKeySTRMMXFRIXFLLN-UHFFFAOYSA-N
MW533.42 g/mol
LogP3.95
Rot. Bonds11

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

1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111127830) has the molecular formula C19H35F3IN5O and a molecular weight of 533.42 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111127830
Molecular FormulaC19H35F3IN5O
Molecular Weight533.42 g/mol
Exact Mass533.18
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C19H34F3N5O.HI/c1-5-8-9-15(6-2)14-26-17(23-7-3)25-11-10-18(28,19(20,21)22)16-24-12-13-27(16)4;/h12-13,15,28H,5-11,14H2,1-4H3,(H2,23,25,26);1H
InChIKeySTRMMXFRIXFLLN-UHFFFAOYSA-N
XLogP3.95
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 53.95
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'}

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Related Compounds

4-(1-Methyl-1H-imidazol-2-yl)piperidin-4-ol
CID 6483922
4-(1-methyl-1H-imidazol-2-yl)piperidin-4-ol dihydrochloride
CID 126809376
(6S)-8-[3-(2-ethylimidazol-1-yl)propylamino]-2,6-dimethyloctan-2-ol
CID 92861407
1,1,1-Trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol
CID 166799319
4-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)butan-2-ol
CID 16228679
(2S)-4-amino-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
CID 25338327
(2R)-4-amino-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
CID 25338331
1-Propan-2-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827982
1-Ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827984
2-cyclohexyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47789086
3-cyclopentyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 47789123
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclopentanecarboxamide
CID 47789197

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111127830) is 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCC)NCCC(O)(c1nccn1C)C(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is STRMMXFRIXFLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O.HI/c1-5-8-9-15(6-2)14-26-17(23-7-3)25-11-10-18(28,19(20,21)22)16-24-12-13-27(16)4;/h12-13,15,28H,5-11,14H2,1-4H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 533.42 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111127830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).