1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine

C17H24F3N3O2 — CID 111137305

IUPAC1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O2/c1-2-21-16(23-12-15-4-3-10-24-15)22-9-11-25-14-7-5-13(6-8-14)17(18,19)20/h5-8,15H,2-4,9-12H2,1H3,(H2,21,22,23)
InChIKeyJUNPIHGRPACXEP-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.82
Rot. Bonds7

About 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine

1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111137305) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111137305
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O2/c1-2-21-16(23-12-15-4-3-10-24-15)22-9-11-25-14-7-5-13(6-8-14)17(18,19)20/h5-8,15H,2-4,9-12H2,1H3,(H2,21,22,23)
InChIKeyJUNPIHGRPACXEP-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.82
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-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136459
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136458
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
2-(2-ethoxyethyl)-1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111894815
1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783681
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111567539
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111137305) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine is CCN/C(=N\CC1CCCO1)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is JUNPIHGRPACXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-2-21-16(23-12-15-4-3-10-24-15)22-9-11-25-14-7-5-13(6-8-14)17(18,19)20/h5-8,15H,2-4,9-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 359.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111137305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).