1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C20H24F3N3O2 — CID 111870889

IUPAC1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(OC)c1ccccc1
InChIInChI=1S/C20H24F3N3O2/c1-24-19(26-13-18(27-2)16-6-4-3-5-7-16)25-12-15-8-10-17(11-9-15)28-14-20(21,22)23/h3-11,18H,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyNJZVIORWQCVPRC-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.68
Rot. Bonds8

About 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111870889) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111870889
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(OC)c1ccccc1
InChIInChI=1S/C20H24F3N3O2/c1-24-19(26-13-18(27-2)16-6-4-3-5-7-16)25-12-15-8-10-17(11-9-15)28-14-20(21,22)23/h3-11,18H,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyNJZVIORWQCVPRC-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.68
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-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870888
1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111131544
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871047
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871103
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111870889) is 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(OC)c1ccccc1.
What is the InChIKey of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is NJZVIORWQCVPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-24-19(26-13-18(27-2)16-6-4-3-5-7-16)25-12-15-8-10-17(11-9-15)28-14-20(21,22)23/h3-11,18H,12-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 395.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111870889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).