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

C22H29F3N4O — CID 111295925

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C22H29F3N4O/c1-26-21(27-12-11-17-7-9-19(10-8-17)22(23,24)25)28-16-18-5-4-6-20(15-18)30-14-13-29(2)3/h4-10,15H,11-14,16H2,1-3H3,(H2,26,27,28)
InChIKeyCCZVGZDOJSGGAT-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.55
Rot. Bonds9

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

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295925) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295925
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C22H29F3N4O/c1-26-21(27-12-11-17-7-9-19(10-8-17)22(23,24)25)28-16-18-5-4-6-20(15-18)30-14-13-29(2)3/h4-10,15H,11-14,16H2,1-3H3,(H2,26,27,28)
InChIKeyCCZVGZDOJSGGAT-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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421036
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295343
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688724
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194310
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295925) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1cccc(OCCN(C)C)c1.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is CCZVGZDOJSGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-26-21(27-12-11-17-7-9-19(10-8-17)22(23,24)25)28-16-18-5-4-6-20(15-18)30-14-13-29(2)3/h4-10,15H,11-14,16H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[[3-[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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).