1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

C16H24F3N3O2 — CID 111548019

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-3-20-15(21-9-6-11-23-2)22-10-12-24-14-8-5-4-7-13(14)16(17,18)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyZFHUZKVNZUSPIV-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111548019) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111548019
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-3-20-15(21-9-6-11-23-2)22-10-12-24-14-8-5-4-7-13(14)16(17,18)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyZFHUZKVNZUSPIV-UHFFFAOYSA-N
XLogP2.68
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
1-ethyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 110974096
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973285
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687
1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111782682
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111548019) is 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is CCN/C(=N\CCCOC)NCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is ZFHUZKVNZUSPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-3-20-15(21-9-6-11-23-2)22-10-12-24-14-8-5-4-7-13(14)16(17,18)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 347.38 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111548019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).