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

C20H36N8O — CID 109435707

IUPACN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H36N8O/c1-5-21-20(22-12-17(2)14-26-8-6-24(3)7-9-26)27-10-11-28(19(29)16-27)18-13-23-25(4)15-18/h13,15,17H,5-12,14,16H2,1-4H3,(H,21,22)
InChIKeyZWDOVRYWDBSCNP-UHFFFAOYSA-N
MW404.56 g/mol
LogP-0.08
Rot. Bonds6

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

N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435707) has the molecular formula C20H36N8O and a molecular weight of 404.56 g/mol. Its IUPAC name is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435707
Molecular FormulaC20H36N8O
Molecular Weight404.56 g/mol
Exact Mass404.30
IUPAC NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H36N8O/c1-5-21-20(22-12-17(2)14-26-8-6-24(3)7-9-26)27-10-11-28(19(29)16-27)18-13-23-25(4)15-18/h13,15,17H,5-12,14,16H2,1-4H3,(H,21,22)
InChIKeyZWDOVRYWDBSCNP-UHFFFAOYSA-N
XLogP-0.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 5-0.08
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'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434722
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 109434107
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435134
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435673
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435741
N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435138
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433081

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435707) is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is ZWDOVRYWDBSCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O/c1-5-21-20(22-12-17(2)14-26-8-6-24(3)7-9-26)27-10-11-28(19(29)16-27)18-13-23-25(4)15-18/h13,15,17H,5-12,14,16H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 404.56 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).