2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C16H27N3O2S — CID 111614327

IUPAC2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27N3O2S/c1-4-6-12-18-16(17-5-2)19-13-11-14-7-9-15(10-8-14)22(3,20)21/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyIOICMYMOTZMANF-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.99
Rot. Bonds8

About 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614327) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614327
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27N3O2S/c1-4-6-12-18-16(17-5-2)19-13-11-14-7-9-15(10-8-14)22(3,20)21/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyIOICMYMOTZMANF-UHFFFAOYSA-N
XLogP1.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613479
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613206
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614747
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614327) is 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCCC/N=C(\NCC)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is IOICMYMOTZMANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-4-6-12-18-16(17-5-2)19-13-11-14-7-9-15(10-8-14)22(3,20)21/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 325.48 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).