1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C19H26N4O3S — CID 109408162

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-20-19(23-13-17(14-24)16-6-4-3-5-7-16)22-12-15-8-10-18(11-9-15)27(25,26)21-2/h3-11,17,21,24H,12-14H2,1-2H3,(H2,20,22,23)
InChIKeyDYDIQEYTLCYQMH-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.04
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 109408162) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID109408162
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(CO)c1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-20-19(23-13-17(14-24)16-6-4-3-5-7-16)22-12-15-8-10-18(11-9-15)27(25,26)21-2/h3-11,17,21,24H,12-14H2,1-2H3,(H2,20,22,23)
InChIKeyDYDIQEYTLCYQMH-UHFFFAOYSA-N
XLogP1.04
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.04
H-Bond Donors ≤ 54
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-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111011070
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409751
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673272
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 109410091

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 109408162) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is DYDIQEYTLCYQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-20-19(23-13-17(14-24)16-6-4-3-5-7-16)22-12-15-8-10-18(11-9-15)27(25,26)21-2/h3-11,17,21,24H,12-14H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 390.51 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109408162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).