2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

C21H30IN3O3S — CID 111769002

IUPAC2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-3-22-21(23-13-15-27-20-11-9-19(26-2)10-12-20)24-14-16-28(25)17-18-7-5-4-6-8-18;/h4-12H,3,13-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyQICHBOGQNMDOEJ-UHFFFAOYSA-N
MW531.46 g/mol
LogP3.20
Rot. Bonds11

About 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide

2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111769002) has the molecular formula C21H30IN3O3S and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111769002
Molecular FormulaC21H30IN3O3S
Molecular Weight531.46 g/mol
Exact Mass531.11
IUPAC Name2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-3-22-21(23-13-15-27-20-11-9-19(26-2)10-12-20)24-14-16-28(25)17-18-7-5-4-6-8-18;/h4-12H,3,13-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyQICHBOGQNMDOEJ-UHFFFAOYSA-N
XLogP3.20
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 53.20
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

2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111764837
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783764
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410457
2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461602
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005538
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410346
N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111410426
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide (CID 111769002) is 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)Cc1ccccc1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is QICHBOGQNMDOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.HI/c1-3-22-21(23-13-15-27-20-11-9-19(26-2)10-12-20)24-14-16-28(25)17-18-7-5-4-6-8-18;/h4-12H,3,13-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide?
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111769002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).