1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C20H26FN5O — CID 111952351

IUPAC1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C20H26FN5O/c1-6-22-20(23-10-17-13(3)25-26(5)14(17)4)24-11-19-12(2)16-9-15(21)7-8-18(16)27-19/h7-9H,6,10-11H2,1-5H3,(H2,22,23,24)
InChIKeyLDPGAZHBKWMYSF-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.49
Rot. Bonds5

About 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952351) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952351
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C20H26FN5O/c1-6-22-20(23-10-17-13(3)25-26(5)14(17)4)24-11-19-12(2)16-9-15(21)7-8-18(16)27-19/h7-9H,6,10-11H2,1-5H3,(H2,22,23,24)
InChIKeyLDPGAZHBKWMYSF-UHFFFAOYSA-N
XLogP3.49
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.49
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

1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968359
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344623
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615717
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952605
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanamine
CID 51105299
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951248
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952260
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021018
1-ethyl-3-(pyridin-2-ylmethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111547549

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952351) is 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCc1oc2ccc(F)cc2c1C.
What is the InChIKey of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is LDPGAZHBKWMYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-6-22-20(23-10-17-13(3)25-26(5)14(17)4)24-11-19-12(2)16-9-15(21)7-8-18(16)27-19/h7-9H,6,10-11H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 371.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).