4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide

C20H32IN7 — CID 111513113

IUPAC4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C20H31N7.HI/c1-17-7-6-8-19(18(17)2)26-11-13-27(14-12-26)20(21-3)22-9-4-5-10-25-15-23-24-16-25;/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,21,22);1H
InChIKeyVYKYNUVIUSDYJT-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.69
Rot. Bonds6

About 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111513113) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111513113
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC Name4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C20H31N7.HI/c1-17-7-6-8-19(18(17)2)26-11-13-27(14-12-26)20(21-3)22-9-4-5-10-25-15-23-24-16-25;/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,21,22);1H
InChIKeyVYKYNUVIUSDYJT-UHFFFAOYSA-N
XLogP2.69
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111238400
N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111520969
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111238443
N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111516163
4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111238054
N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111513113) is 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCn1cnnc1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VYKYNUVIUSDYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-17-7-6-8-19(18(17)2)26-11-13-27(14-12-26)20(21-3)22-9-4-5-10-25-15-23-24-16-25;/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111513113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).