N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide

C20H35IN4O3S — CID 111958398

IUPACN-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NCc2ccccc2S(=O)(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C20H34N4O3S.HI/c1-6-27-17-11-13-24(14-12-17)19(21-5)22-15-16-9-7-8-10-18(16)28(25,26)23-20(2,3)4;/h7-10,17,23H,6,11-15H2,1-5H3,(H,21,22);1H
InChIKeyLJWRTYNLZGVJGR-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.96
Rot. Bonds6

About N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide

N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111958398) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111958398
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC NameN-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NCc2ccccc2S(=O)(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C20H34N4O3S.HI/c1-6-27-17-11-13-24(14-12-17)19(21-5)22-15-16-9-7-8-10-18(16)28(25,26)23-20(2,3)4;/h7-10,17,23H,6,11-15H2,1-5H3,(H,21,22);1H
InChIKeyLJWRTYNLZGVJGR-UHFFFAOYSA-N
XLogP2.96
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153838
ethyl 1-[N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993236
4-ethoxy-N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958210
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959548
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958409
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927
4-ethoxy-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111959821
N-[(2,4-dimethylphenyl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958624
4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959802
4-ethoxy-N'-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 111959721
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960616

Frequently Asked Questions

What is the IUPAC name of N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111958398) is N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N\C)NCc2ccccc2S(=O)(=O)NC(C)(C)C)CC1.I.
What is the InChIKey of N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is LJWRTYNLZGVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-6-27-17-11-13-24(14-12-17)19(21-5)22-15-16-9-7-8-10-18(16)28(25,26)23-20(2,3)4;/h7-10,17,23H,6,11-15H2,1-5H3,(H,21,22);1H.
What are the key properties of N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111958398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).