1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C16H28IN3O3S — CID 111169691

IUPAC1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O3S.HI/c1-4-17-16(19-12-13-23(20,21)5-2)18-11-10-14-6-8-15(22-3)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyQVHMMINNWYUKGG-UHFFFAOYSA-N
MW469.39 g/mol
LogP1.85
Rot. Bonds9

About 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111169691) has the molecular formula C16H28IN3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111169691
Molecular FormulaC16H28IN3O3S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Name1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O3S.HI/c1-4-17-16(19-12-13-23(20,21)5-2)18-11-10-14-6-8-15(22-3)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyQVHMMINNWYUKGG-UHFFFAOYSA-N
XLogP1.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 51.85
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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169635
3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111169601
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170975
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111649682
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111169691) is 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)CC)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QVHMMINNWYUKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.HI/c1-4-17-16(19-12-13-23(20,21)5-2)18-11-10-14-6-8-15(22-3)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111169691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).