3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C14H28IN5O3S — CID 111517696

IUPAC3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C14H27N5O3S.HI/c1-5-15-14(16-6-7-22-8-9-23(4,20)21)18(2)11-13-10-17-19(3)12-13;/h10,12H,5-9,11H2,1-4H3,(H,15,16);1H
InChIKeyKKYQXIWUJPFZHH-UHFFFAOYSA-N
MW473.38 g/mol
LogP0.50
Rot. Bonds9

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

3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111517696) has the molecular formula C14H28IN5O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111517696
Molecular FormulaC14H28IN5O3S
Molecular Weight473.38 g/mol
Exact Mass473.10
IUPAC Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C14H27N5O3S.HI/c1-5-15-14(16-6-7-22-8-9-23(4,20)21)18(2)11-13-10-17-19(3)12-13;/h10,12H,5-9,11H2,1-4H3,(H,15,16);1H
InChIKeyKKYQXIWUJPFZHH-UHFFFAOYSA-N
XLogP0.50
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517613
3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421849
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367293
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 75421191
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367284
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111517696) is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCOCCS(C)(=O)=O)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is KKYQXIWUJPFZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O3S.HI/c1-5-15-14(16-6-7-22-8-9-23(4,20)21)18(2)11-13-10-17-19(3)12-13;/h10,12H,5-9,11H2,1-4H3,(H,15,16);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 0.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).