1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine

C16H20FN3O — CID 110980417

IUPAC1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1oc2ccc(F)cc2c1C)NCC
InChIInChI=1S/C16H20FN3O/c1-4-8-19-16(18-5-2)20-10-15-11(3)13-9-12(17)6-7-14(13)21-15/h4,6-7,9H,1,5,8,10H2,2-3H3,(H2,18,19,20)
InChIKeyRGZDBTIZVXJNPL-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.12
Rot. Bonds5

About 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine

1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 110980417) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
PubChem CID110980417
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1oc2ccc(F)cc2c1C)NCC
InChIInChI=1S/C16H20FN3O/c1-4-8-19-16(18-5-2)20-10-15-11(3)13-9-12(17)6-7-14(13)21-15/h4,6-7,9H,1,5,8,10H2,2-3H3,(H2,18,19,20)
InChIKeyRGZDBTIZVXJNPL-UHFFFAOYSA-N
XLogP3.12
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344623
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021018
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952351
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-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968359
3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631730
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 109439753
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111084738
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine
CID 110982515
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982514
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979840

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine (CID 110980417) is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1oc2ccc(F)cc2c1C)NCC.
What is the InChIKey of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is RGZDBTIZVXJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-4-8-19-16(18-5-2)20-10-15-11(3)13-9-12(17)6-7-14(13)21-15/h4,6-7,9H,1,5,8,10H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 289.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110980417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).