2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine

C14H21N3O4S — CID 111843519

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCS(C)(=O)=O
InChIInChI=1S/C14H21N3O4S/c1-3-15-14(16-6-7-22(2,18)19)17-9-11-4-5-12-13(8-11)21-10-20-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyKEXWIPBWZNBJEG-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.51
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111843519) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111843519
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCS(C)(=O)=O
InChIInChI=1S/C14H21N3O4S/c1-3-15-14(16-6-7-22(2,18)19)17-9-11-4-5-12-13(8-11)21-10-20-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyKEXWIPBWZNBJEG-UHFFFAOYSA-N
XLogP0.51
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.51
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'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111845946
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111844440
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111843934

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine (CID 111843519) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCS(C)(=O)=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is KEXWIPBWZNBJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-15-14(16-6-7-22(2,18)19)17-9-11-4-5-12-13(8-11)21-10-20-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 327.41 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111843519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).