2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine

C14H31N3O2S — CID 111635222

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)C
InChIInChI=1S/C14H31N3O2S/c1-7-15-13(16-10-12(2)3)17-11-14(4,5)8-9-20(6,18)19/h12H,7-11H2,1-6H3,(H2,15,16,17)
InChIKeyZCNWOJOQAZZWCU-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.66
Rot. Bonds8

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine (PubChem CID 111635222) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
PubChem CID111635222
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)C
InChIInChI=1S/C14H31N3O2S/c1-7-15-13(16-10-12(2)3)17-11-14(4,5)8-9-20(6,18)19/h12H,7-11H2,1-6H3,(H2,15,16,17)
InChIKeyZCNWOJOQAZZWCU-UHFFFAOYSA-N
XLogP1.66
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111773362
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
CID 111967005
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409369
1-(cyclopropylmethyl)-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634861
1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
CID 111634716
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772740
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
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-methylpropyl)guanidine?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine (CID 111635222) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)C.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine?
The InChIKey is ZCNWOJOQAZZWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-7-15-13(16-10-12(2)3)17-11-14(4,5)8-9-20(6,18)19/h12H,7-11H2,1-6H3,(H2,15,16,17).
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine has a molecular weight of 305.49 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 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-methylpropyl)guanidine is sourced from PubChem (CID 111635222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).