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

C19H25ClN6O2 — CID 109433061

IUPACN'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H25ClN6O2/c1-3-21-19(22-7-10-28-17-6-4-5-15(20)11-17)25-8-9-26(18(27)14-25)16-12-23-24(2)13-16/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,21,22)
InChIKeyPPQCZNJVWICBSW-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.77
Rot. Bonds6

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

N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433061) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433061
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC NameN'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H25ClN6O2/c1-3-21-19(22-7-10-28-17-6-4-5-15(20)11-17)25-8-9-26(18(27)14-25)16-12-23-24(2)13-16/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,21,22)
InChIKeyPPQCZNJVWICBSW-UHFFFAOYSA-N
XLogP1.77
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109436071
N-ethyl-N'-[2-(4-methylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435256
N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435321
N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435608
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433584
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435240
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435173
N'-[2-(3-chlorophenoxy)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955652
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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433061) is N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCOc1cccc(Cl)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is PPQCZNJVWICBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-3-21-19(22-7-10-28-17-6-4-5-15(20)11-17)25-8-9-26(18(27)14-25)16-12-23-24(2)13-16/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 404.90 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).