1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C23H25N5O — CID 111850980

IUPAC1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1cc2ccccc2o1
InChIInChI=1S/C23H25N5O/c1-2-24-23(26-16-21-14-18-8-5-6-11-22(18)29-21)25-15-19-9-3-4-10-20(19)17-28-13-7-12-27-28/h3-14H,2,15-17H2,1H3,(H2,24,25,26)
InChIKeyZUFALMDYICGHRK-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.93
Rot. Bonds7

About 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850980) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850980
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1cc2ccccc2o1
InChIInChI=1S/C23H25N5O/c1-2-24-23(26-16-21-14-18-8-5-6-11-22(18)29-21)25-15-19-9-3-4-10-20(19)17-28-13-7-12-27-28/h3-14H,2,15-17H2,1H3,(H2,24,25,26)
InChIKeyZUFALMDYICGHRK-UHFFFAOYSA-N
XLogP3.93
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.93
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'}

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Related Compounds

2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111580566
1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111851948
1-(1-benzofuran-2-ylmethyl)-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952279
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849694
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849695
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904284
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
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016227
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850980) is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is ZUFALMDYICGHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-2-24-23(26-16-21-14-18-8-5-6-11-22(18)29-21)25-15-19-9-3-4-10-20(19)17-28-13-7-12-27-28/h3-14H,2,15-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 387.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).