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

C24H31N7O — CID 111511791

IUPACN'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31N7O/c1-2-23-28-27-19-31(23)13-12-25-24(26-18-20-8-4-3-5-9-20)30-16-14-29(15-17-30)21-10-6-7-11-22(21)32/h3-11,19,32H,2,12-18H2,1H3,(H,25,26)
InChIKeyDZOLXYAQFNAESW-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.51
Rot. Bonds7

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

N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111511791) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111511791
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC NameN'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31N7O/c1-2-23-28-27-19-31(23)13-12-25-24(26-18-20-8-4-3-5-9-20)30-16-14-29(15-17-30)21-10-6-7-11-22(21)32/h3-11,19,32H,2,12-18H2,1H3,(H,25,26)
InChIKeyDZOLXYAQFNAESW-UHFFFAOYSA-N
XLogP2.51
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111510907
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185812
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-pyrimidin-2-yl-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111512403
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111512744
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465836
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111511791) is N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCc1nncn1CCN/C(=N\Cc1ccccc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is DZOLXYAQFNAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-2-23-28-27-19-31(23)13-12-25-24(26-18-20-8-4-3-5-9-20)30-16-14-29(15-17-30)21-10-6-7-11-22(21)32/h3-11,19,32H,2,12-18H2,1H3,(H,25,26).
What are the key properties of N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 433.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111511791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).