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

C18H23F3IN3O2 — CID 111355861

IUPAC1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCc1ccco1.I
InChIInChI=1S/C18H22F3N3O2.HI/c1-2-22-17(23-10-9-15-7-5-11-25-15)24-12-14-6-3-4-8-16(14)26-13-18(19,20)21;/h3-8,11H,2,9-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyPZXMKXWFDKPIDZ-UHFFFAOYSA-N
MW497.30 g/mol
LogP4.14
Rot. Bonds8

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

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111355861) has the molecular formula C18H23F3IN3O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111355861
Molecular FormulaC18H23F3IN3O2
Molecular Weight497.30 g/mol
Exact Mass497.08
IUPAC Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCc1ccco1.I
InChIInChI=1S/C18H22F3N3O2.HI/c1-2-22-17(23-10-9-15-7-5-11-25-15)24-12-14-6-3-4-8-16(14)26-13-18(19,20)21;/h3-8,11H,2,9-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyPZXMKXWFDKPIDZ-UHFFFAOYSA-N
XLogP4.14
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 54.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111399848
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556544
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111577649
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110058544
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353506
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109417884

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111355861) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCc1ccco1.I.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PZXMKXWFDKPIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2.HI/c1-2-22-17(23-10-9-15-7-5-11-25-15)24-12-14-6-3-4-8-16(14)26-13-18(19,20)21;/h3-8,11H,2,9-10,12-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.30 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111355861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).