1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H25F3IN3O2 — CID 111862403

IUPAC1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.I
InChIInChI=1S/C19H24F3N3O2.HI/c1-2-26-12-10-24-18(23-9-8-17-7-4-11-27-17)25-14-15-5-3-6-16(13-15)19(20,21)22;/h3-7,11,13H,2,8-10,12,14H2,1H3,(H2,23,24,25);1H
InChIKeySBMBMKZCHKQFMR-UHFFFAOYSA-N
MW511.33 g/mol
LogP4.23
Rot. Bonds9

About 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111862403) has the molecular formula C19H25F3IN3O2 and a molecular weight of 511.33 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111862403
Molecular FormulaC19H25F3IN3O2
Molecular Weight511.33 g/mol
Exact Mass511.09
IUPAC Name1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.I
InChIInChI=1S/C19H24F3N3O2.HI/c1-2-26-12-10-24-18(23-9-8-17-7-4-11-27-17)25-14-15-5-3-6-16(13-15)19(20,21)22;/h3-7,11,13H,2,8-10,12,14H2,1H3,(H2,23,24,25);1H
InChIKeySBMBMKZCHKQFMR-UHFFFAOYSA-N
XLogP4.23
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide
CID 111862414
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111492144
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
1-[2-(furan-2-yl)ethyl]-3-(2-hydroxy-2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111981629
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111862403) is 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SBMBMKZCHKQFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2.HI/c1-2-26-12-10-24-18(23-9-8-17-7-4-11-27-17)25-14-15-5-3-6-16(13-15)19(20,21)22;/h3-7,11,13H,2,8-10,12,14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.33 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111862403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).