N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C19H32N8O2 — CID 109436257

IUPACN'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H32N8O2/c1-4-20-19(21-5-6-24-7-9-25(10-8-24)16(2)28)26-11-12-27(18(29)15-26)17-13-22-23(3)14-17/h13-14H,4-12,15H2,1-3H3,(H,20,21)
InChIKeyKLENPPLDQUDIBP-UHFFFAOYSA-N
MW404.52 g/mol
LogP-0.80
Rot. Bonds5

About N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436257) has the molecular formula C19H32N8O2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436257
Molecular FormulaC19H32N8O2
Molecular Weight404.52 g/mol
Exact Mass404.26
IUPAC NameN'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H32N8O2/c1-4-20-19(21-5-6-24-7-9-25(10-8-24)16(2)28)26-11-12-27(18(29)15-26)17-13-22-23(3)14-17/h13-14H,4-12,15H2,1-3H3,(H,20,21)
InChIKeyKLENPPLDQUDIBP-UHFFFAOYSA-N
XLogP-0.80
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
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-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
CID 109436571
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide;hydroiodide
CID 109436570
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109436143
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'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate
CID 109434749
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436257) is N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCN1CCN(C(C)=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is KLENPPLDQUDIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N8O2/c1-4-20-19(21-5-6-24-7-9-25(10-8-24)16(2)28)26-11-12-27(18(29)15-26)17-13-22-23(3)14-17/h13-14H,4-12,15H2,1-3H3,(H,20,21).
What are the key properties of N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 404.52 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).