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

C20H27FN6O2 — CID 109435673

IUPACN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H27FN6O2/c1-4-22-20(23-11-15(2)29-18-7-5-16(21)6-8-18)26-9-10-27(19(28)14-26)17-12-24-25(3)13-17/h5-8,12-13,15H,4,9-11,14H2,1-3H3,(H,22,23)
InChIKeySFKASSDOZFFXFD-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.64
Rot. Bonds6

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

N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435673) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435673
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC NameN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H27FN6O2/c1-4-22-20(23-11-15(2)29-18-7-5-16(21)6-8-18)26-9-10-27(19(28)14-26)17-12-24-25(3)13-17/h5-8,12-13,15H,4,9-11,14H2,1-3H3,(H,22,23)
InChIKeySFKASSDOZFFXFD-UHFFFAOYSA-N
XLogP1.64
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432874
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434739
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435714
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436535
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 109434107
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435707
N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433584

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435673) is N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is SFKASSDOZFFXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-4-22-20(23-11-15(2)29-18-7-5-16(21)6-8-18)26-9-10-27(19(28)14-26)17-12-24-25(3)13-17/h5-8,12-13,15H,4,9-11,14H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 402.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).