1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C22H28F3N3O3 — CID 111651662

IUPAC1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESFC(F)(F)COCc1ccc(C/N=C(\NCCc2ccco2)NCC2CCCO2)cc1
InChIInChI=1S/C22H28F3N3O3/c23-22(24,25)16-29-15-18-7-5-17(6-8-18)13-27-21(28-14-20-4-2-12-31-20)26-10-9-19-3-1-11-30-19/h1,3,5-8,11,20H,2,4,9-10,12-16H2,(H2,26,27,28)
InChIKeySJAOWHACNFBJIB-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.82
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111651662) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111651662
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESFC(F)(F)COCc1ccc(C/N=C(\NCCc2ccco2)NCC2CCCO2)cc1
InChIInChI=1S/C22H28F3N3O3/c23-22(24,25)16-29-15-18-7-5-17(6-8-18)13-27-21(28-14-20-4-2-12-31-20)26-10-9-19-3-1-11-30-19/h1,3,5-8,11,20H,2,4,9-10,12-16H2,(H2,26,27,28)
InChIKeySJAOWHACNFBJIB-UHFFFAOYSA-N
XLogP3.82
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110051675
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857662
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111842172
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051129
2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540064
2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111651676
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
CID 110051032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111651662) is 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is FC(F)(F)COCc1ccc(C/N=C(\NCCc2ccco2)NCC2CCCO2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is SJAOWHACNFBJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c23-22(24,25)16-29-15-18-7-5-17(6-8-18)13-27-21(28-14-20-4-2-12-31-20)26-10-9-19-3-1-11-30-19/h1,3,5-8,11,20H,2,4,9-10,12-16H2,(H2,26,27,28).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 439.48 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111651662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).