N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C19H33IN4O2S — CID 111154170

IUPACN-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-21-19(23-12-15(2)10-16(3)13-23)22-11-17-6-8-18(9-7-17)14-26(24,25)20-4;/h6-9,15-16,20H,5,10-14H2,1-4H3,(H,21,22);1H
InChIKeyNQRXBCHNJXOSDO-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.80
Rot. Bonds6

About N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111154170) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111154170
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC NameN-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-21-19(23-12-15(2)10-16(3)13-23)22-11-17-6-8-18(9-7-17)14-26(24,25)20-4;/h6-9,15-16,20H,5,10-14H2,1-4H3,(H,21,22);1H
InChIKeyNQRXBCHNJXOSDO-UHFFFAOYSA-N
XLogP2.80
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153338
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744015
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947070
4-benzylidene-N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109414361
N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723786
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N-ethyl-3,5-dimethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153085
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111154170) is N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is NQRXBCHNJXOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-5-21-19(23-12-15(2)10-16(3)13-23)22-11-17-6-8-18(9-7-17)14-26(24,25)20-4;/h6-9,15-16,20H,5,10-14H2,1-4H3,(H,21,22);1H.
What are the key properties of N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111154170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).