1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

C17H27ClIN3O3S — CID 111308429

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H26ClN3O3S.HI/c1-3-19-17(20-12-14-8-11-25(22,23)13-14)21(2)9-10-24-16-6-4-15(18)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H,19,20);1H
InChIKeyKDZAHUAKFMRYSO-UHFFFAOYSA-N
MW515.85 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111308429) has the molecular formula C17H27ClIN3O3S and a molecular weight of 515.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111308429
Molecular FormulaC17H27ClIN3O3S
Molecular Weight515.85 g/mol
Exact Mass515.05
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H26ClN3O3S.HI/c1-3-19-17(20-12-14-8-11-25(22,23)13-14)21(2)9-10-24-16-6-4-15(18)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H,19,20);1H
InChIKeyKDZAHUAKFMRYSO-UHFFFAOYSA-N
XLogP2.67
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111275319
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
CID 111308288
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111308486
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484346
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111308505

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111308429) is 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is KDZAHUAKFMRYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3S.HI/c1-3-19-17(20-12-14-8-11-25(22,23)13-14)21(2)9-10-24-16-6-4-15(18)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 515.85 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).