2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C17H28IN3O4S — CID 111141466

IUPAC2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(OC)ccc1OC)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H27N3O4S.HI/c1-4-18-17(20-14-8-10-25(21,22)12-14)19-9-7-13-11-15(23-2)5-6-16(13)24-3;/h5-6,11,14H,4,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyLWMUIHGWGZZUMZ-UHFFFAOYSA-N
MW497.40 g/mol
LogP1.61
Rot. Bonds7

About 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111141466) has the molecular formula C17H28IN3O4S and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111141466
Molecular FormulaC17H28IN3O4S
Molecular Weight497.40 g/mol
Exact Mass497.08
IUPAC Name2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(OC)ccc1OC)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H27N3O4S.HI/c1-4-18-17(20-14-8-10-25(21,22)12-14)19-9-7-13-11-15(23-2)5-6-16(13)24-3;/h5-6,11,14H,4,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyLWMUIHGWGZZUMZ-UHFFFAOYSA-N
XLogP1.61
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327527
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111761072
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111141466) is 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1cc(OC)ccc1OC)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is LWMUIHGWGZZUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S.HI/c1-4-18-17(20-14-8-10-25(21,22)12-14)19-9-7-13-11-15(23-2)5-6-16(13)24-3;/h5-6,11,14H,4,7-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111141466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).