1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H35FIN3O3S — CID 109446404

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O)C1CCCC1.I
InChIInChI=1S/C21H34FN3O3S.HI/c1-4-28-20(16-7-5-6-8-16)11-12-24-21(23-2)25-14-18-13-19(22)10-9-17(18)15-29(3,26)27;/h9-10,13,16,20H,4-8,11-12,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyDSLVGOCIBKFIPR-UHFFFAOYSA-N
MW555.50 g/mol
LogP3.64
Rot. Bonds10

About 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109446404) has the molecular formula C21H35FIN3O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109446404
Molecular FormulaC21H35FIN3O3S
Molecular Weight555.50 g/mol
Exact Mass555.14
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O)C1CCCC1.I
InChIInChI=1S/C21H34FN3O3S.HI/c1-4-28-20(16-7-5-6-8-16)11-12-24-21(23-2)25-14-18-13-19(22)10-9-17(18)15-29(3,26)27;/h9-10,13,16,20H,4-8,11-12,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyDSLVGOCIBKFIPR-UHFFFAOYSA-N
XLogP3.64
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclopentylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446422
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-[3-(cyclopropylmethoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444796
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109445160
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109446404) is 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O)C1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DSLVGOCIBKFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O3S.HI/c1-4-28-20(16-7-5-6-8-16)11-12-24-21(23-2)25-14-18-13-19(22)10-9-17(18)15-29(3,26)27;/h9-10,13,16,20H,4-8,11-12,14-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 555.50 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109446404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).