1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine

C15H25N3O3S — CID 109408014

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCS(C)(=O)=O
InChIInChI=1S/C15H25N3O3S/c1-3-16-15(17-9-10-22(2,20)21)18-11-14(12-19)13-7-5-4-6-8-13/h4-8,14,19H,3,9-12H2,1-2H3,(H2,16,17,18)
InChIKeyXMZRJYLOXCJUKW-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.36
Rot. Bonds8

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine (PubChem CID 109408014) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
PubChem CID109408014
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCS(C)(=O)=O
InChIInChI=1S/C15H25N3O3S/c1-3-16-15(17-9-10-22(2,20)21)18-11-14(12-19)13-7-5-4-6-8-13/h4-8,14,19H,3,9-12H2,1-2H3,(H2,16,17,18)
InChIKeyXMZRJYLOXCJUKW-UHFFFAOYSA-N
XLogP0.36
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.36
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

1-(3-benzylsulfonylpropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408980
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111233604
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109407967
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine (CID 109408014) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is XMZRJYLOXCJUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-3-16-15(17-9-10-22(2,20)21)18-11-14(12-19)13-7-5-4-6-8-13/h4-8,14,19H,3,9-12H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 327.45 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 109408014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).