4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H32IN5O2S — CID 111238596

IUPAC4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C18H31N5O2S.HI/c1-15-7-5-8-17(16(15)2)22-11-13-23(14-12-22)18(19-3)20-9-6-10-21-26(4,24)25;/h5,7-8,21H,6,9-14H2,1-4H3,(H,19,20);1H
InChIKeyVJEQNYDIRORZGX-UHFFFAOYSA-N
MW509.46 g/mol
LogP1.56
Rot. Bonds6

About 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111238596) has the molecular formula C18H32IN5O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111238596
Molecular FormulaC18H32IN5O2S
Molecular Weight509.46 g/mol
Exact Mass509.13
IUPAC Name4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C18H31N5O2S.HI/c1-15-7-5-8-17(16(15)2)22-11-13-23(14-12-22)18(19-3)20-9-6-10-21-26(4,24)25;/h5,7-8,21H,6,9-14H2,1-4H3,(H,19,20);1H
InChIKeyVJEQNYDIRORZGX-UHFFFAOYSA-N
XLogP1.56
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 51.56
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'}

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Related Compounds

N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421
4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111238400
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
N-[3-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
4-(2,3-dimethylphenyl)-N'-methyl-N-[[3-(methylsulfamoylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111238485
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111238054

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111238596) is 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VJEQNYDIRORZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S.HI/c1-15-7-5-8-17(16(15)2)22-11-13-23(14-12-22)18(19-3)20-9-6-10-21-26(4,24)25;/h5,7-8,21H,6,9-14H2,1-4H3,(H,19,20);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).