1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C15H22F3N3O — CID 111224999

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O/c1-3-22-9-5-8-20-14(19-2)21-11-12-6-4-7-13(10-12)15(16,17)18/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyIEHWYEXIICBZLO-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.80
Rot. Bonds7

About 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111224999) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111224999
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O/c1-3-22-9-5-8-20-14(19-2)21-11-12-6-4-7-13(10-12)15(16,17)18/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyIEHWYEXIICBZLO-UHFFFAOYSA-N
XLogP2.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.80
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-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267700
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267426

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111224999) is 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCOCCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is IEHWYEXIICBZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-3-22-9-5-8-20-14(19-2)21-11-12-6-4-7-13(10-12)15(16,17)18/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111224999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).