1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C20H26F3N3O3 — CID 110058544

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCOCCN/C(=N\Cc1ccc(C)cc1OCC(F)(F)F)NCCc1ccco1
InChIInChI=1S/C20H26F3N3O3/c1-15-5-6-16(18(12-15)29-14-20(21,22)23)13-26-19(25-9-11-27-2)24-8-7-17-4-3-10-28-17/h3-6,10,12H,7-9,11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyKEJNCCLKXYYULM-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.45
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 110058544) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID110058544
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCOCCN/C(=N\Cc1ccc(C)cc1OCC(F)(F)F)NCCc1ccco1
InChIInChI=1S/C20H26F3N3O3/c1-15-5-6-16(18(12-15)29-14-20(21,22)23)13-26-19(25-9-11-27-2)24-8-7-17-4-3-10-28-17/h3-6,10,12H,7-9,11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyKEJNCCLKXYYULM-UHFFFAOYSA-N
XLogP3.45
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide
CID 110058627
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
CID 110058630
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111355861
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111399848
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 110058544) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is COCCN/C(=N\Cc1ccc(C)cc1OCC(F)(F)F)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is KEJNCCLKXYYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-15-5-6-16(18(12-15)29-14-20(21,22)23)13-26-19(25-9-11-27-2)24-8-7-17-4-3-10-28-17/h3-6,10,12H,7-9,11,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 413.44 g/mol, XLogP of 3.45, 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-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110058544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).