3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C17H29FIN3O4S — CID 111517613

IUPAC3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C17H28FN3O4S.HI/c1-5-19-17(20-8-9-25-10-11-26(4,22)23)21(2)13-14-6-7-16(24-3)15(18)12-14;/h6-7,12H,5,8-11,13H2,1-4H3,(H,19,20);1H
InChIKeyRDVVGUCEBHTXNZ-UHFFFAOYSA-N
MW517.41 g/mol
LogP1.91
Rot. Bonds10

About 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111517613) has the molecular formula C17H29FIN3O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111517613
Molecular FormulaC17H29FIN3O4S
Molecular Weight517.41 g/mol
Exact Mass517.09
IUPAC Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C17H28FN3O4S.HI/c1-5-19-17(20-8-9-25-10-11-26(4,22)23)21(2)13-14-6-7-16(24-3)15(18)12-14;/h6-7,12H,5,8-11,13H2,1-4H3,(H,19,20);1H
InChIKeyRDVVGUCEBHTXNZ-UHFFFAOYSA-N
XLogP1.91
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517606
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517696
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylguanidine
CID 111366903
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
CID 111366951
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111367023
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421849
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111517613) is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1ccc(OC)c(F)c1.I.
What is the InChIKey of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is RDVVGUCEBHTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O4S.HI/c1-5-19-17(20-8-9-25-10-11-26(4,22)23)21(2)13-14-6-7-16(24-3)15(18)12-14;/h6-7,12H,5,8-11,13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111517613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).