1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C17H30IN3O2S — CID 111610179

IUPAC1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCOc1cccc(OC)c1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-6-18-16(20-13-17(2,3)23-5)19-10-11-22-15-9-7-8-14(12-15)21-4;/h7-9,12H,6,10-11,13H2,1-5H3,(H2,18,19,20);1H
InChIKeyAEMZQHHPMDXCRB-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.39
Rot. Bonds9

About 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111610179) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111610179
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCOc1cccc(OC)c1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-6-18-16(20-13-17(2,3)23-5)19-10-11-22-15-9-7-8-14(12-15)21-4;/h7-9,12H,6,10-11,13H2,1-5H3,(H2,18,19,20);1H
InChIKeyAEMZQHHPMDXCRB-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610163
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790089
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111655993
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
CID 109420536
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111986004
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111416345
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111779909
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522275
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851763
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111610179) is 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCOc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is AEMZQHHPMDXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-6-18-16(20-13-17(2,3)23-5)19-10-11-22-15-9-7-8-14(12-15)21-4;/h7-9,12H,6,10-11,13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111610179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).