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

C18H26F3N3O — CID 109382020

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(C(F)(F)F)cc1)N(C)CC1CCOC1
InChIInChI=1S/C18H26F3N3O/c1-3-22-17(24(2)12-15-9-11-25-13-15)23-10-8-14-4-6-16(7-5-14)18(19,20)21/h4-7,15H,3,8-13H2,1-2H3,(H,22,23)
InChIKeyXIYMOPCUKFEIHI-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.18
Rot. Bonds6

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 109382020) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID109382020
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(C(F)(F)F)cc1)N(C)CC1CCOC1
InChIInChI=1S/C18H26F3N3O/c1-3-22-17(24(2)12-15-9-11-25-13-15)23-10-8-14-4-6-16(7-5-14)18(19,20)21/h4-7,15H,3,8-13H2,1-2H3,(H,22,23)
InChIKeyXIYMOPCUKFEIHI-UHFFFAOYSA-N
XLogP3.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109381896
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109381887
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384802
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109384829
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382670
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 109382020) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCc1ccc(C(F)(F)F)cc1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is XIYMOPCUKFEIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-3-22-17(24(2)12-15-9-11-25-13-15)23-10-8-14-4-6-16(7-5-14)18(19,20)21/h4-7,15H,3,8-13H2,1-2H3,(H,22,23).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 357.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 109382020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).