1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C19H33N5O2S — CID 111019723

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2ccccc2S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C19H33N5O2S/c1-5-12-24-13-10-17(11-14-24)22-19(20-2)21-15-16-8-6-7-9-18(16)27(25,26)23(3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,20,21,22)
InChIKeyPQBMXTRFBLMBJX-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.48
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111019723) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111019723
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2ccccc2S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C19H33N5O2S/c1-5-12-24-13-10-17(11-14-24)22-19(20-2)21-15-16-8-6-7-9-18(16)27(25,26)23(3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,20,21,22)
InChIKeyPQBMXTRFBLMBJX-UHFFFAOYSA-N
XLogP1.48
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913793
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017642
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016781
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111020062
1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110985622
2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827231
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
2-methyl-1-(1-propylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111018071
2-methyl-1-(2-naphthalen-1-ylethyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017595

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111019723) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCc2ccccc2S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is PQBMXTRFBLMBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-5-12-24-13-10-17(11-14-24)22-19(20-2)21-15-16-8-6-7-9-18(16)27(25,26)23(3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 395.57 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111019723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).