1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H23F3IN3O — CID 109472372

IUPAC1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1cccc2ccccc12.I
InChIInChI=1S/C18H22F3N3O.HI/c1-2-22-17(23-11-10-18(19,20)21)24-12-13-25-16-9-5-7-14-6-3-4-8-15(14)16;/h3-9H,2,10-13H2,1H3,(H2,22,23,24);1H
InChIKeySPMOFGJICIQBPJ-UHFFFAOYSA-N
MW481.30 g/mol
LogP4.34
Rot. Bonds7

About 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472372) has the molecular formula C18H23F3IN3O and a molecular weight of 481.30 g/mol. Its IUPAC name is 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472372
Molecular FormulaC18H23F3IN3O
Molecular Weight481.30 g/mol
Exact Mass481.08
IUPAC Name1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1cccc2ccccc12.I
InChIInChI=1S/C18H22F3N3O.HI/c1-2-22-17(23-11-10-18(19,20)21)24-12-13-25-16-9-5-7-14-6-3-4-8-15(14)16;/h3-9H,2,10-13H2,1H3,(H2,22,23,24);1H
InChIKeySPMOFGJICIQBPJ-UHFFFAOYSA-N
XLogP4.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
N-[2-[[ethylamino-(2-naphthalen-1-yloxyethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927003
1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109471393
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 110988455
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473320
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111707164
1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014590
1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111548019
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
2,2,2-trifluoro-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 2063074

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472372) is 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCOc1cccc2ccccc12.I.
What is the InChIKey of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SPMOFGJICIQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O.HI/c1-2-22-17(23-11-10-18(19,20)21)24-12-13-25-16-9-5-7-14-6-3-4-8-15(14)16;/h3-9H,2,10-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 481.30 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).