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

C18H27N7O — CID 111185812

IUPACN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1CC)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C18H27N7O/c1-3-19-18(20-13-17-22-21-14-23(17)4-2)25-11-9-24(10-12-25)15-7-5-6-8-16(15)26/h5-8,14,26H,3-4,9-13H2,1-2H3,(H,19,20)
InChIKeyBFQUWZXROACJQB-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.29
Rot. Bonds5

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

N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111185812) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111185812
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1CC)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C18H27N7O/c1-3-19-18(20-13-17-22-21-14-23(17)4-2)25-11-9-24(10-12-25)15-7-5-6-8-16(15)26/h5-8,14,26H,3-4,9-13H2,1-2H3,(H,19,20)
InChIKeyBFQUWZXROACJQB-UHFFFAOYSA-N
XLogP1.29
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.29
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

4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
N-ethyl-N'-(furan-2-ylmethyl)-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111186043
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-4-(2-hydroxyphenyl)-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111185827
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-ethyl-4-(2-hydroxyphenyl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511817
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N-ethyl-4-(2-hydroxyphenyl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111511816
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-methoxy-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184434
N-ethyl-4-(2-hydroxyphenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184957

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111185812) is N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1nncn1CC)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is BFQUWZXROACJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-3-19-18(20-13-17-22-21-14-23(17)4-2)25-11-9-24(10-12-25)15-7-5-6-8-16(15)26/h5-8,14,26H,3-4,9-13H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 357.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111185812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).