1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine

C21H30FN3O2S — CID 109439753

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H30FN3O2S/c1-4-23-21(25-16-7-6-8-17(12-16)28(26)5-2)24-13-20-14(3)18-11-15(22)9-10-19(18)27-20/h9-11,16-17H,4-8,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyXSQCXTVAYHNQIX-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.02
Rot. Bonds6

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 109439753) has the molecular formula C21H30FN3O2S and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID109439753
Molecular FormulaC21H30FN3O2S
Molecular Weight407.56 g/mol
Exact Mass407.20
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H30FN3O2S/c1-4-23-21(25-16-7-6-8-17(12-16)28(26)5-2)24-13-20-14(3)18-11-15(22)9-10-19(18)27-20/h9-11,16-17H,4-8,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyXSQCXTVAYHNQIX-UHFFFAOYSA-N
XLogP4.02
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.02
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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109441380
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109439833
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 109439753) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine is CCN/C(=N\Cc1oc2ccc(F)cc2c1C)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is XSQCXTVAYHNQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2S/c1-4-23-21(25-16-7-6-8-17(12-16)28(26)5-2)24-13-20-14(3)18-11-15(22)9-10-19(18)27-20/h9-11,16-17H,4-8,12-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 407.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 109439753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).