N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C17H30N6O — CID 109435271

IUPACN-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCCCCC/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C17H30N6O/c1-4-6-7-8-9-19-17(18-5-2)22-10-11-23(16(24)14-22)15-12-20-21(3)13-15/h12-13H,4-11,14H2,1-3H3,(H,18,19)
InChIKeyNHZSPDJLAQIDRE-UHFFFAOYSA-N
MW334.47 g/mol
LogP1.61
Rot. Bonds7

About N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435271) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435271
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC NameN-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCCCCC/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C17H30N6O/c1-4-6-7-8-9-19-17(18-5-2)22-10-11-23(16(24)14-22)15-12-20-21(3)13-15/h12-13H,4-11,14H2,1-3H3,(H,18,19)
InChIKeyNHZSPDJLAQIDRE-UHFFFAOYSA-N
XLogP1.61
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide
CID 109436571
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide;hydroiodide
CID 109436570
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436635
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436171
N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436674
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 109433082
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435271) is N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCCCCC/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is NHZSPDJLAQIDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-4-6-7-8-9-19-17(18-5-2)22-10-11-23(16(24)14-22)15-12-20-21(3)13-15/h12-13H,4-11,14H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 334.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).