1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H24F3IN4O — CID 109471826

IUPAC1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C18H23F3N4O.HI/c1-3-22-17(24-11-9-18(19,20)21)23-10-8-15-12-26-16(25-15)14-6-4-13(2)5-7-14;/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyPHVDEEZWIYKACW-UHFFFAOYSA-N
MW496.32 g/mol
LogP4.32
Rot. Bonds7

About 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471826) has the molecular formula C18H24F3IN4O and a molecular weight of 496.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471826
Molecular FormulaC18H24F3IN4O
Molecular Weight496.32 g/mol
Exact Mass496.09
IUPAC Name1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C18H23F3N4O.HI/c1-3-22-17(24-11-9-18(19,20)21)23-10-8-15-12-26-16(25-15)14-6-4-13(2)5-7-14;/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyPHVDEEZWIYKACW-UHFFFAOYSA-N
XLogP4.32
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111713166
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-phenylethyl)guanidine
CID 111135853
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111339894
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471826) is 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is PHVDEEZWIYKACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O.HI/c1-3-22-17(24-11-9-18(19,20)21)23-10-8-15-12-26-16(25-15)14-6-4-13(2)5-7-14;/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 496.32 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).