N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide

C21H29IN4O3S — CID 109426393

IUPACN'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O3S.HI/c1-23-21(24-14-11-17-7-9-20(10-8-17)29(22,26)27)25-15-12-19(13-16-25)28-18-5-3-2-4-6-18;/h2-10,19H,11-16H2,1H3,(H,23,24)(H2,22,26,27);1H
InChIKeyRUGKDMRWLLCORC-UHFFFAOYSA-N
MW544.46 g/mol
LogP2.61
Rot. Bonds6

About N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109426393) has the molecular formula C21H29IN4O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109426393
Molecular FormulaC21H29IN4O3S
Molecular Weight544.46 g/mol
Exact Mass544.10
IUPAC NameN'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O3S.HI/c1-23-21(24-14-11-17-7-9-20(10-8-17)29(22,26)27)25-15-12-19(13-16-25)28-18-5-3-2-4-6-18;/h2-10,19H,11-16H2,1H3,(H,23,24)(H2,22,26,27);1H
InChIKeyRUGKDMRWLLCORC-UHFFFAOYSA-N
XLogP2.61
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 52.61
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'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N'-methyl-N-[2-(2-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425405
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428101
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425941
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide
CID 109428079

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide (CID 109426393) is N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is RUGKDMRWLLCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.HI/c1-23-21(24-14-11-17-7-9-20(10-8-17)29(22,26)27)25-15-12-19(13-16-25)28-18-5-3-2-4-6-18;/h2-10,19H,11-16H2,1H3,(H,23,24)(H2,22,26,27);1H.
What are the key properties of N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 544.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).