N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C20H39IN4O4S — CID 109448762

IUPACN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H38N4O4S.HI/c1-21-20(22-10-14-29(25,26)23-15-17-5-4-6-17)24-11-8-18(9-12-24)28-16-19-7-2-3-13-27-19;/h17-19,23H,2-16H2,1H3,(H,21,22);1H
InChIKeyWXNGYDOIOWZWAO-UHFFFAOYSA-N
MW558.53 g/mol
LogP1.95
Rot. Bonds9

About N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448762) has the molecular formula C20H39IN4O4S and a molecular weight of 558.53 g/mol. Its IUPAC name is N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448762
Molecular FormulaC20H39IN4O4S
Molecular Weight558.53 g/mol
Exact Mass558.17
IUPAC NameN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H38N4O4S.HI/c1-21-20(22-10-14-29(25,26)23-15-17-5-4-6-17)24-11-8-18(9-12-24)28-16-19-7-2-3-13-27-19;/h17-19,23H,2-16H2,1H3,(H,21,22);1H
InChIKeyWXNGYDOIOWZWAO-UHFFFAOYSA-N
XLogP1.95
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109449672
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447947
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447193
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447344
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447864
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448903
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448762) is N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is WXNGYDOIOWZWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4S.HI/c1-21-20(22-10-14-29(25,26)23-15-17-5-4-6-17)24-11-8-18(9-12-24)28-16-19-7-2-3-13-27-19;/h17-19,23H,2-16H2,1H3,(H,21,22);1H.
What are the key properties of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).