1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C12H25F3N4O — CID 111896963

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCOCCN/C(=N\C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C12H25F3N4O/c1-4-20-9-7-18-11(16-2)17-6-5-8-19(3)10-12(13,14)15/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyLTYQUFDVVUSVBT-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.07
Rot. Bonds9

About 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111896963) has the molecular formula C12H25F3N4O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111896963
Molecular FormulaC12H25F3N4O
Molecular Weight298.35 g/mol
Exact Mass298.20
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCOCCN/C(=N\C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C12H25F3N4O/c1-4-20-9-7-18-11(16-2)17-6-5-8-19(3)10-12(13,14)15/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyLTYQUFDVVUSVBT-UHFFFAOYSA-N
XLogP1.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.07
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-(2-methoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110941607
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111397727
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111962650

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111896963) is 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCOCCN/C(=N\C)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is LTYQUFDVVUSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4O/c1-4-20-9-7-18-11(16-2)17-6-5-8-19(3)10-12(13,14)15/h4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 298.35 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111896963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).