1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C17H25N3O4S — CID 111518321

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C17H25N3O4S/c1-13(16-12-14-6-4-5-7-15(14)24-16)20-17(18-2)19-8-9-23-10-11-25(3,21)22/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyXDRSCZXWIDMFQX-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.72
Rot. Bonds8

About 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111518321) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111518321
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C17H25N3O4S/c1-13(16-12-14-6-4-5-7-15(14)24-16)20-17(18-2)19-8-9-23-10-11-25(3,21)22/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyXDRSCZXWIDMFQX-UHFFFAOYSA-N
XLogP1.72
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine
CID 111516261
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516260
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515397
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119133303
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515440
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(4-ethylphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515662
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119133279
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111518321) is 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is C/N=C(\NCCOCCS(C)(=O)=O)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is XDRSCZXWIDMFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-13(16-12-14-6-4-5-7-15(14)24-16)20-17(18-2)19-8-9-23-10-11-25(3,21)22/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 367.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111518321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).