1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H27F3IN3O2 — CID 109473482

IUPAC1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-3-21-16(22-10-9-17(18,19)20)23-11-15(24)12-25-13(2)14-7-5-4-6-8-14;/h4-8,13,15,24H,3,9-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZUUPVQZETJWUBQ-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.25
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473482) has the molecular formula C17H27F3IN3O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473482
Molecular FormulaC17H27F3IN3O2
Molecular Weight489.32 g/mol
Exact Mass489.11
IUPAC Name1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-3-21-16(22-10-9-17(18,19)20)23-11-15(24)12-25-13(2)14-7-5-4-6-8-14;/h4-8,13,15,24H,3,9-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZUUPVQZETJWUBQ-UHFFFAOYSA-N
XLogP3.25
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.25
H-Bond Donors ≤ 53
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-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
CID 111130459
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3-methylbutyl)guanidine
CID 110977869
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471203
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011882
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 110955724
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473482) is 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)COC(C)c1ccccc1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZUUPVQZETJWUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2.HI/c1-3-21-16(22-10-9-17(18,19)20)23-11-15(24)12-25-13(2)14-7-5-4-6-8-14;/h4-8,13,15,24H,3,9-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 489.32 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).