1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

C20H35N3O3S — CID 111715939

IUPAC1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H35N3O3S/c1-4-20(5-2,13-15-24)17-23-19(21-6-3)22-14-10-16-27(25,26)18-11-8-7-9-12-18/h7-9,11-12,24H,4-6,10,13-17H2,1-3H3,(H2,21,22,23)
InChIKeyANWIIXJIXXWXEH-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.59
Rot. Bonds12

About 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (PubChem CID 111715939) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
PubChem CID111715939
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H35N3O3S/c1-4-20(5-2,13-15-24)17-23-19(21-6-3)22-14-10-16-27(25,26)18-11-8-7-9-12-18/h7-9,11-12,24H,4-6,10,13-17H2,1-3H3,(H2,21,22,23)
InChIKeyANWIIXJIXXWXEH-UHFFFAOYSA-N
XLogP2.59
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.59
H-Bond Donors ≤ 53
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-(benzenesulfonyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
CID 111716785
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111716198
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420460
2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364318
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111716231
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (CID 111715939) is 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The InChIKey is ANWIIXJIXXWXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-4-20(5-2,13-15-24)17-23-19(21-6-3)22-14-10-16-27(25,26)18-11-8-7-9-12-18/h7-9,11-12,24H,4-6,10,13-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine has a molecular weight of 397.59 g/mol, XLogP of 2.59, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111715939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).