1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H20F3N3O3 — CID 111597862

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCCOCc1ccco1
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)26-14-6-4-13(5-7-14)11-23-16(21)22-8-2-9-24-12-15-3-1-10-25-15/h1,3-7,10H,2,8-9,11-12H2,(H3,21,22,23)
InChIKeyMADCAYZRGKTHQX-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.19
Rot. Bonds9

About 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597862) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597862
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCCOCc1ccco1
InChIInChI=1S/C17H20F3N3O3/c18-17(19,20)26-14-6-4-13(5-7-14)11-23-16(21)22-8-2-9-24-12-15-3-1-10-25-15/h1,3-7,10H,2,8-9,11-12H2,(H3,21,22,23)
InChIKeyMADCAYZRGKTHQX-UHFFFAOYSA-N
XLogP3.19
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.19
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-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111399994
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597862) is 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCCOCc1ccco1.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is MADCAYZRGKTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c18-17(19,20)26-14-6-4-13(5-7-14)11-23-16(21)22-8-2-9-24-12-15-3-1-10-25-15/h1,3-7,10H,2,8-9,11-12H2,(H3,21,22,23).
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 371.36 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).