1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine

C21H21FN4O — CID 111498874

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C21H21FN4O/c1-3-24-21(25-13-17-10-15(12-23)8-9-18(17)22)26-14(2)20-11-16-6-4-5-7-19(16)27-20/h4-11,14H,3,13H2,1-2H3,(H2,24,25,26)
InChIKeyNKBGIPNSPXPJFD-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.26
Rot. Bonds5

About 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine

1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine (PubChem CID 111498874) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
PubChem CID111498874
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C21H21FN4O/c1-3-24-21(25-13-17-10-15(12-23)8-9-18(17)22)26-14(2)20-11-16-6-4-5-7-19(16)27-20/h4-11,14H,3,13H2,1-2H3,(H2,24,25,26)
InChIKeyNKBGIPNSPXPJFD-UHFFFAOYSA-N
XLogP4.26
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.26
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'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111498813
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111498626
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111378253
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75468686
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111378245
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501435
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine (CID 111498874) is 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine?
The InChIKey is NKBGIPNSPXPJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-3-24-21(25-13-17-10-15(12-23)8-9-18(17)22)26-14(2)20-11-16-6-4-5-7-19(16)27-20/h4-11,14H,3,13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine has a molecular weight of 364.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111498874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).