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

C17H27ClIN3O3S — CID 111680239

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H26ClN3O3S.HI/c1-3-19-17(21-11-14-8-9-25(22,23)12-14)20-10-13(2)24-16-6-4-15(18)5-7-16;/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyQRUGXKRZAYFOSJ-UHFFFAOYSA-N
MW515.85 g/mol
LogP2.72
Rot. Bonds7

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

2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111680239) has the molecular formula C17H27ClIN3O3S and a molecular weight of 515.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111680239
Molecular FormulaC17H27ClIN3O3S
Molecular Weight515.85 g/mol
Exact Mass515.05
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H26ClN3O3S.HI/c1-3-19-17(21-11-14-8-9-25(22,23)12-14)20-10-13(2)24-16-6-4-15(18)5-7-16;/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyQRUGXKRZAYFOSJ-UHFFFAOYSA-N
XLogP2.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.85
LogP ≤ 52.72
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

2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111510743
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494352
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178445
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109492066
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111680557
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510678
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266178
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111820455
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111680239) is 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is QRUGXKRZAYFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3S.HI/c1-3-19-17(21-11-14-8-9-25(22,23)12-14)20-10-13(2)24-16-6-4-15(18)5-7-16;/h4-7,13-14H,3,8-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 515.85 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111680239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).