2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H23F3IN5O — CID 111714165

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(F)cccc1OC(F)F)NCCCn1cccn1.I
InChIInChI=1S/C17H22F3N5O.HI/c1-2-21-17(22-8-4-10-25-11-5-9-24-25)23-12-13-14(18)6-3-7-15(13)26-16(19)20;/h3,5-7,9,11,16H,2,4,8,10,12H2,1H3,(H2,21,22,23);1H
InChIKeyJRHRIDSUTXKGBM-UHFFFAOYSA-N
MW497.30 g/mol
LogP3.39
Rot. Bonds9

About 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111714165) has the molecular formula C17H23F3IN5O and a molecular weight of 497.30 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111714165
Molecular FormulaC17H23F3IN5O
Molecular Weight497.30 g/mol
Exact Mass497.09
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(F)cccc1OC(F)F)NCCCn1cccn1.I
InChIInChI=1S/C17H22F3N5O.HI/c1-2-21-17(22-8-4-10-25-11-5-9-24-25)23-12-13-14(18)6-3-7-15(13)26-16(19)20;/h3,5-7,9,11,16H,2,4,8,10,12H2,1H3,(H2,21,22,23);1H
InChIKeyJRHRIDSUTXKGBM-UHFFFAOYSA-N
XLogP3.39
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 53.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547364
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111555286
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111714165) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(F)cccc1OC(F)F)NCCCn1cccn1.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is JRHRIDSUTXKGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O.HI/c1-2-21-17(22-8-4-10-25-11-5-9-24-25)23-12-13-14(18)6-3-7-15(13)26-16(19)20;/h3,5-7,9,11,16H,2,4,8,10,12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.30 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111714165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).