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

C21H33N7O — CID 111493354

IUPAC4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCOC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N7O/c1-3-20-25-24-18-28(20)11-9-22-21(23-10-16-29-2)27-14-12-26(13-15-27)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,22,23)
InChIKeyYBWRLVAFGQAZOV-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.25
Rot. Bonds9

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

4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide (PubChem CID 111493354) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
PubChem CID111493354
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCOC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H33N7O/c1-3-20-25-24-18-28(20)11-9-22-21(23-10-16-29-2)27-14-12-26(13-15-27)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,22,23)
InChIKeyYBWRLVAFGQAZOV-UHFFFAOYSA-N
XLogP1.25
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516586
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495421
N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791
1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide
CID 111513517
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide
CID 111517747
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111493520
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide (CID 111493354) is 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide is CCc1nncn1CCN/C(=N\CCOC)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide?
The InChIKey is YBWRLVAFGQAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-3-20-25-24-18-28(20)11-9-22-21(23-10-16-29-2)27-14-12-26(13-15-27)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,22,23).
What are the key properties of 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide?
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111493354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).