2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H28IN5O — CID 111580566

IUPAC2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)oc1C)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C21H27N5O.HI/c1-4-22-21(24-14-20-12-16(2)27-17(20)3)23-13-18-8-5-6-9-19(18)15-26-11-7-10-25-26;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyXLCMRCWYOUWJMS-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.01
Rot. Bonds7

About 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111580566) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111580566
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)oc1C)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C21H27N5O.HI/c1-4-22-21(24-14-20-12-16(2)27-17(20)3)23-13-18-8-5-6-9-19(18)15-26-11-7-10-25-26;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyXLCMRCWYOUWJMS-UHFFFAOYSA-N
XLogP4.01
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850980
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849694
1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111851948
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849695
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980572
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111580566) is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C)oc1C)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XLCMRCWYOUWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-4-22-21(24-14-20-12-16(2)27-17(20)3)23-13-18-8-5-6-9-19(18)15-26-11-7-10-25-26;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111580566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).