2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine

C16H36N4O3S — CID 111716198

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCNS(=O)(=O)CC
InChIInChI=1S/C16H36N4O3S/c1-5-16(6-2,10-13-21)14-19-15(17-7-3)18-11-9-12-20-24(22,23)8-4/h20-21H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyXSBPTEWHJBIWKO-UHFFFAOYSA-N
MW364.56 g/mol
LogP1.06
Rot. Bonds13

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine (PubChem CID 111716198) has the molecular formula C16H36N4O3S and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
PubChem CID111716198
Molecular FormulaC16H36N4O3S
Molecular Weight364.56 g/mol
Exact Mass364.25
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCNS(=O)(=O)CC
InChIInChI=1S/C16H36N4O3S/c1-5-16(6-2,10-13-21)14-19-15(17-7-3)18-11-9-12-20-24(22,23)8-4/h20-21H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyXSBPTEWHJBIWKO-UHFFFAOYSA-N
XLogP1.06
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 51.06
H-Bond Donors ≤ 54
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'}

Analyze 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine 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-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111715939
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111716231
1-[2-(benzenesulfonyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
CID 111716785
N-cyclopropyl-4-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111716771
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111869847
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605245

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine (CID 111716198) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCCNS(=O)(=O)CC.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine?
The InChIKey is XSBPTEWHJBIWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O3S/c1-5-16(6-2,10-13-21)14-19-15(17-7-3)18-11-9-12-20-24(22,23)8-4/h20-21H,5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine has a molecular weight of 364.56 g/mol, XLogP of 1.06, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine is sourced from PubChem (CID 111716198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).