2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H38IN5O2S — CID 111017642

IUPAC2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1.I
InChIInChI=1S/C21H37N5O2S.HI/c1-5-12-26-13-10-20(11-14-26)24-21(22-4)23-15-18-8-6-7-9-19(18)16-29(27,28)25-17(2)3;/h6-9,17,20,25H,5,10-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyTYXHUWKCSTVDOL-UHFFFAOYSA-N
MW551.54 g/mol
LogP2.67
Rot. Bonds9

About 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017642) has the molecular formula C21H38IN5O2S and a molecular weight of 551.54 g/mol. Its IUPAC name is 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017642
Molecular FormulaC21H38IN5O2S
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1.I
InChIInChI=1S/C21H37N5O2S.HI/c1-5-12-26-13-10-20(11-14-26)24-21(22-4)23-15-18-8-6-7-9-19(18)16-29(27,28)25-17(2)3;/h6-9,17,20,25H,5,10-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyTYXHUWKCSTVDOL-UHFFFAOYSA-N
XLogP2.67
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 52.67
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

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305
2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111530626
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019723
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016781
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111020062
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110934317

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017642) is 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is TYXHUWKCSTVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S.HI/c1-5-12-26-13-10-20(11-14-26)24-21(22-4)23-15-18-8-6-7-9-19(18)16-29(27,28)25-17(2)3;/h6-9,17,20,25H,5,10-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 551.54 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).