4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C19H28ClIN6 — CID 111264206

IUPAC4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C19H27ClN6.HI/c1-4-21-19(22-14-17-7-8-23-24(17)3)26-11-9-25(10-12-26)18-13-16(20)6-5-15(18)2;/h5-8,13H,4,9-12,14H2,1-3H3,(H,21,22);1H
InChIKeyVRQSJDYNRDZPNB-UHFFFAOYSA-N
MW502.83 g/mol
LogP3.29
Rot. Bonds4

About 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264206) has the molecular formula C19H28ClIN6 and a molecular weight of 502.83 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111264206
Molecular FormulaC19H28ClIN6
Molecular Weight502.83 g/mol
Exact Mass502.11
IUPAC Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C19H27ClN6.HI/c1-4-21-19(22-14-17-7-8-23-24(17)3)26-11-9-25(10-12-26)18-13-16(20)6-5-15(18)2;/h5-8,13H,4,9-12,14H2,1-3H3,(H,21,22);1H
InChIKeyVRQSJDYNRDZPNB-UHFFFAOYSA-N
XLogP3.29
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162592
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111264121
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-ethyl-3,5-dimethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153085
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111264105
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111264366
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111541617
N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207990
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111264309

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111264206) is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnn1C)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VRQSJDYNRDZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6.HI/c1-4-21-19(22-14-17-7-8-23-24(17)3)26-11-9-25(10-12-26)18-13-16(20)6-5-15(18)2;/h5-8,13H,4,9-12,14H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 502.83 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).