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

C19H33N3O3S — CID 109409369

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(CO)c1ccccc1
InChIInChI=1S/C19H33N3O3S/c1-5-20-18(22-15-19(2,3)11-12-26(4,24)25)21-13-17(14-23)16-9-7-6-8-10-16/h6-10,17,23H,5,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyHXFJWUYEXXLBDK-UHFFFAOYSA-N
MW383.56 g/mol
LogP1.78
Rot. Bonds10

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

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109409369) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109409369
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(CO)c1ccccc1
InChIInChI=1S/C19H33N3O3S/c1-5-20-18(22-15-19(2,3)11-12-26(4,24)25)21-13-17(14-23)16-9-7-6-8-10-16/h6-10,17,23H,5,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyHXFJWUYEXXLBDK-UHFFFAOYSA-N
XLogP1.78
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-phenylsulfanylpropyl)guanidine
CID 111987351
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
CID 111635222
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 109408014
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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111635100
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411016
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine (CID 109409369) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(CO)c1ccccc1.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is HXFJWUYEXXLBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-5-20-18(22-15-19(2,3)11-12-26(4,24)25)21-13-17(14-23)16-9-7-6-8-10-16/h6-10,17,23H,5,11-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 383.56 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109409369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).