1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C17H26F3N3O — CID 111199186

IUPAC1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCCOCC(F)(F)F
InChIInChI=1S/C17H26F3N3O/c1-2-21-16(23-12-7-13-24-14-17(18,19)20)22-11-6-10-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H2,21,22,23)
InChIKeyUPPJBMGRASFYAU-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.14
Rot. Bonds10

About 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111199186) has the molecular formula C17H26F3N3O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111199186
Molecular FormulaC17H26F3N3O
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccccc1)NCCCOCC(F)(F)F
InChIInChI=1S/C17H26F3N3O/c1-2-21-16(23-12-7-13-24-14-17(18,19)20)22-11-6-10-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H2,21,22,23)
InChIKeyUPPJBMGRASFYAU-UHFFFAOYSA-N
XLogP3.14
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.14
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'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111395696
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111226656
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046
1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111265524
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111352383

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111199186) is 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCc1ccccc1)NCCCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is UPPJBMGRASFYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O/c1-2-21-16(23-12-7-13-24-14-17(18,19)20)22-11-6-10-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 345.41 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111199186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).