1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C22H29F3N4O — CID 111295343

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C22H29F3N4O/c1-26-21(27-13-12-17-8-10-19(11-9-17)22(23,24)25)28-16-18-6-4-5-7-20(18)30-15-14-29(2)3/h4-11H,12-16H2,1-3H3,(H2,26,27,28)
InChIKeySTEGRSZQMUTXGT-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.55
Rot. Bonds9

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295343) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295343
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C22H29F3N4O/c1-26-21(27-13-12-17-8-10-19(11-9-17)22(23,24)25)28-16-18-6-4-5-7-20(18)30-15-14-29(2)3/h4-11H,12-16H2,1-3H3,(H2,26,27,28)
InChIKeySTEGRSZQMUTXGT-UHFFFAOYSA-N
XLogP3.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[2-(4-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111196311
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295925
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395713
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[2-(3-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 111358130
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889431
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845263
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688027
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111229912
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295562

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295343) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is STEGRSZQMUTXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-26-21(27-13-12-17-8-10-19(11-9-17)22(23,24)25)28-16-18-6-4-5-7-20(18)30-15-14-29(2)3/h4-11H,12-16H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 422.50 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).