4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide

C18H27N7 — CID 110960159

IUPAC4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCn1cnnc1CN/C(=N\C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N7/c1-3-24-15-21-22-17(24)13-20-18(19-2)25-11-9-23(10-12-25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,19,20)
InChIKeyIWRRSBHAIKVHLQ-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.19
Rot. Bonds5

About 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide

4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 110960159) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID110960159
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCn1cnnc1CN/C(=N\C)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N7/c1-3-24-15-21-22-17(24)13-20-18(19-2)25-11-9-23(10-12-25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,19,20)
InChIKeyIWRRSBHAIKVHLQ-UHFFFAOYSA-N
XLogP1.19
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.19
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'}

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Related Compounds

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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214
4-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110959721
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734891
4-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959756
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744931
4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110960531

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 110960159) is 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide is CCn1cnnc1CN/C(=N\C)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is IWRRSBHAIKVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-3-24-15-21-22-17(24)13-20-18(19-2)25-11-9-23(10-12-25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,19,20).
What are the key properties of 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 341.46 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 110960159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).