1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

C17H21F3IN3O3 — CID 110937943

IUPAC1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(O)c1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C17H20F3N3O3.HI/c1-2-21-16(22-10-14-4-3-9-25-14)23-11-15(24)12-5-7-13(8-6-12)26-17(18,19)20;/h3-9,15,24H,2,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyCEUGVLYQVBURDT-UHFFFAOYSA-N
MW499.27 g/mol
LogP3.58
Rot. Bonds7

About 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 110937943) has the molecular formula C17H21F3IN3O3 and a molecular weight of 499.27 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID110937943
Molecular FormulaC17H21F3IN3O3
Molecular Weight499.27 g/mol
Exact Mass499.06
IUPAC Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC(O)c1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C17H20F3N3O3.HI/c1-2-21-16(22-10-14-4-3-9-25-14)23-11-15(24)12-5-7-13(8-6-12)26-17(18,19)20;/h3-9,15,24H,2,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyCEUGVLYQVBURDT-UHFFFAOYSA-N
XLogP3.58
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.27
LogP ≤ 53.58
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

1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494302
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251300
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109492014
1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-(furan-2-ylmethyl)guanidine
CID 111544295
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491493
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111997939
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938324
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 110937751
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 110937943) is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCC(O)c1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is CEUGVLYQVBURDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3.HI/c1-2-21-16(22-10-14-4-3-9-25-14)23-11-15(24)12-5-7-13(8-6-12)26-17(18,19)20;/h3-9,15,24H,2,10-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 499.27 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110937943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).