1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

C18H30IN3O4S — CID 111381889

IUPAC1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)CC)OC(C)C2.I
InChIInChI=1S/C18H29N3O4S.HI/c1-5-24-16-10-14-9-13(3)25-17(14)11-15(16)12-21-18(19-4)20-7-8-26(22,23)6-2;/h10-11,13H,5-9,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyZTYJDSXEJBXRHI-UHFFFAOYSA-N
MW511.43 g/mol
LogP2.13
Rot. Bonds8

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111381889) has the molecular formula C18H30IN3O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
PubChem CID111381889
Molecular FormulaC18H30IN3O4S
Molecular Weight511.43 g/mol
Exact Mass511.10
IUPAC Name1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)CC)OC(C)C2.I
InChIInChI=1S/C18H29N3O4S.HI/c1-5-24-16-10-14-9-13(3)25-17(14)11-15(16)12-21-18(19-4)20-7-8-26(22,23)6-2;/h10-11,13H,5-9,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyZTYJDSXEJBXRHI-UHFFFAOYSA-N
XLogP2.13
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 52.13
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-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381274
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111518616
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111786516
1-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111381854
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179456
N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111381892
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111280742
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111382145
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111518614
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111381806
2-chloro-N-[2-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111381252

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (CID 111381889) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)CC)OC(C)C2.I.
What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZTYJDSXEJBXRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.HI/c1-5-24-16-10-14-9-13(3)25-17(14)11-15(16)12-21-18(19-4)20-7-8-26(22,23)6-2;/h10-11,13H,5-9,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111381889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).