1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H36IN5O2S — CID 111320241

IUPAC1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H35N5O2S.HI/c1-5-22-19(24-16-20(2,3)25-12-7-6-8-13-25)23-15-17-10-9-11-18(14-17)28(26,27)21-4;/h9-11,14,21H,5-8,12-13,15-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyHCWVFTXYXHWFKM-UHFFFAOYSA-N
MW537.51 g/mol
LogP2.53
Rot. Bonds8

About 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111320241) has the molecular formula C20H36IN5O2S and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111320241
Molecular FormulaC20H36IN5O2S
Molecular Weight537.51 g/mol
Exact Mass537.16
IUPAC Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H35N5O2S.HI/c1-5-22-19(24-16-20(2,3)25-12-7-6-8-13-25)23-15-17-10-9-11-18(14-17)28(26,27)21-4;/h9-11,14,21H,5-8,12-13,15-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyHCWVFTXYXHWFKM-UHFFFAOYSA-N
XLogP2.53
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 52.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111320243
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320203
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011678
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320270
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320201
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111360626
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111320482
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111710736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111320241) is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HCWVFTXYXHWFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S.HI/c1-5-22-19(24-16-20(2,3)25-12-7-6-8-13-25)23-15-17-10-9-11-18(14-17)28(26,27)21-4;/h9-11,14,21H,5-8,12-13,15-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).