2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine

C21H34N4O2S — CID 111635179

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C21H34N4O2S/c1-6-22-20(25-15-21(3,4)11-13-28(5,26)27)23-12-10-17-14-24-18-9-7-8-16(2)19(17)18/h7-9,14,24H,6,10-13,15H2,1-5H3,(H2,22,23,25)
InChIKeyTXDSQPDDNSHCAW-UHFFFAOYSA-N
MW406.60 g/mol
LogP3.03
Rot. Bonds9

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111635179) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111635179
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C21H34N4O2S/c1-6-22-20(25-15-21(3,4)11-13-28(5,26)27)23-12-10-17-14-24-18-9-7-8-16(2)19(17)18/h7-9,14,24H,6,10-13,15H2,1-5H3,(H2,22,23,25)
InChIKeyTXDSQPDDNSHCAW-UHFFFAOYSA-N
XLogP3.03
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671446
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111635124
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109419875
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178735
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109396713
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110938671
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111355594
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629471
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146760
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111635179) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1c[nH]c2cccc(C)c12.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is TXDSQPDDNSHCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-6-22-20(25-15-21(3,4)11-13-28(5,26)27)23-12-10-17-14-24-18-9-7-8-16(2)19(17)18/h7-9,14,24H,6,10-13,15H2,1-5H3,(H2,22,23,25).
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 406.60 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111635179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).