1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

C23H28F3N3O2 — CID 110926667

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1
InChIInChI=1S/C23H28F3N3O2/c1-30-20-7-5-17(6-8-20)9-12-28-21(27)29-16-22(10-13-31-14-11-22)18-3-2-4-19(15-18)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H3,27,28,29)
InChIKeyAGCFWOWGKFXUCJ-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.91
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (PubChem CID 110926667) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
PubChem CID110926667
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1
InChIInChI=1S/C23H28F3N3O2/c1-30-20-7-5-17(6-8-20)9-12-28-21(27)29-16-22(10-13-31-14-11-22)18-3-2-4-19(15-18)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H3,27,28,29)
InChIKeyAGCFWOWGKFXUCJ-UHFFFAOYSA-N
XLogP3.91
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.91
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-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
1-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111080854
1-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111110207
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
1-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (CID 110926667) is 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is COc1ccc(CCN/C(N)=N/CC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The InChIKey is AGCFWOWGKFXUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-30-20-7-5-17(6-8-20)9-12-28-21(27)29-16-22(10-13-31-14-11-22)18-3-2-4-19(15-18)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H3,27,28,29).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine has a molecular weight of 435.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 110926667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).