1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C19H33IN4O2S — CID 111386619

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-17-9-14-23(15-10-17)13-6-11-21-19(20-2)22-12-16-26(24,25)18-7-4-3-5-8-18;/h3-5,7-8,17H,6,9-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyGWYJXIWORRGVHS-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.37
Rot. Bonds8

About 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111386619) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111386619
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-17-9-14-23(15-10-17)13-6-11-21-19(20-2)22-12-16-26(24,25)18-7-4-3-5-8-18;/h3-5,7-8,17H,6,9-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyGWYJXIWORRGVHS-UHFFFAOYSA-N
XLogP2.37
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370121
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111386582
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111362243

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111386619) is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GWYJXIWORRGVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-17-9-14-23(15-10-17)13-6-11-21-19(20-2)22-12-16-26(24,25)18-7-4-3-5-8-18;/h3-5,7-8,17H,6,9-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111386619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).