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

C18H27ClIN7 — CID 111264214

IUPAC4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C18H26ClN7.HI/c1-4-24-13-22-23-17(24)12-21-18(20-3)26-9-7-25(8-10-26)16-11-15(19)6-5-14(16)2;/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21);1H
InChIKeyQMNVJIOKSXKHRC-UHFFFAOYSA-N
MW503.82 g/mol
LogP2.78
Rot. Bonds4

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

4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111264214) has the molecular formula C18H27ClIN7 and a molecular weight of 503.82 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111264214
Molecular FormulaC18H27ClIN7
Molecular Weight503.82 g/mol
Exact Mass503.11
IUPAC Name4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C18H26ClN7.HI/c1-4-24-13-22-23-17(24)12-21-18(20-3)26-9-7-25(8-10-26)16-11-15(19)6-5-14(16)2;/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21);1H
InChIKeyQMNVJIOKSXKHRC-UHFFFAOYSA-N
XLogP2.78
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.82
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264354
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264316
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264222
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133585
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264150
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110960159
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264168
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119131338
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513725
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111264214) is 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCn1cnnc1CN/C(=N\C)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QMNVJIOKSXKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7.HI/c1-4-24-13-22-23-17(24)12-21-18(20-3)26-9-7-25(8-10-26)16-11-15(19)6-5-14(16)2;/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.82 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).