1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine

C16H25N3O3S — CID 111562780

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H25N3O3S/c1-17-16(18-8-3-11-23(2,20)21)19-9-6-13-4-5-15-14(12-13)7-10-22-15/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,19)
InChIKeyZQFXTAVDCNBENL-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.76
Rot. Bonds7

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111562780) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111562780
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H25N3O3S/c1-17-16(18-8-3-11-23(2,20)21)19-9-6-13-4-5-15-14(12-13)7-10-22-15/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,19)
InChIKeyZQFXTAVDCNBENL-UHFFFAOYSA-N
XLogP0.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111562242
1-(3-cyclohexyloxypropyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111562992
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562757
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111563424
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111562296

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111562780) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is ZQFXTAVDCNBENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-17-16(18-8-3-11-23(2,20)21)19-9-6-13-4-5-15-14(12-13)7-10-22-15/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 339.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111562780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).