4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide

C20H31IN6 — CID 111238400

IUPAC4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C20H30N6.HI/c1-17-7-4-8-19(18(17)2)24-13-15-25(16-14-24)20(21-3)22-9-5-11-26-12-6-10-23-26;/h4,6-8,10,12H,5,9,11,13-16H2,1-3H3,(H,21,22);1H
InChIKeyVXZABRMWCPJESX-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.91
Rot. Bonds5

About 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111238400) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111238400
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC Name4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C20H30N6.HI/c1-17-7-4-8-19(18(17)2)24-13-15-25(16-14-24)20(21-3)22-9-5-11-26-12-6-10-23-26;/h4,6-8,10,12H,5,9,11,13-16H2,1-3H3,(H,21,22);1H
InChIKeyVXZABRMWCPJESX-UHFFFAOYSA-N
XLogP2.91
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
N'-methyl-4-phenyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 110962115
N',3,3-trimethyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739345
4-(2,3-dimethylphenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111238443
4-(2-fluorophenyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111148895
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide (CID 111238400) is 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCn1cccn1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VXZABRMWCPJESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-17-7-4-8-19(18(17)2)24-13-15-25(16-14-24)20(21-3)22-9-5-11-26-12-6-10-23-26;/h4,6-8,10,12H,5,9,11,13-16H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).