1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine

C19H30N4O4S — CID 111786485

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCC1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H30N4O4S/c1-2-20-19(22-10-11-28(24,25)23-13-16-4-3-5-16)21-9-8-15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,23H,2-5,8-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyXSLZXBQCAFHMOR-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.23
Rot. Bonds10

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine (PubChem CID 111786485) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
PubChem CID111786485
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCC1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H30N4O4S/c1-2-20-19(22-10-11-28(24,25)23-13-16-4-3-5-16)21-9-8-15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,23H,2-5,8-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyXSLZXBQCAFHMOR-UHFFFAOYSA-N
XLogP1.23
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111786484
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831653
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111379400
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine (CID 111786485) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCS(=O)(=O)NCC1CCC1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine?
The InChIKey is XSLZXBQCAFHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-2-20-19(22-10-11-28(24,25)23-13-16-4-3-5-16)21-9-8-15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,23H,2-5,8-11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine has a molecular weight of 410.54 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111786485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).