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

C21H30N6O3 — CID 109435763

IUPACN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H30N6O3/c1-5-22-21(23-9-8-16-6-7-18(29-3)19(12-16)30-4)26-10-11-27(20(28)15-26)17-13-24-25(2)14-17/h6-7,12-14H,5,8-11,15H2,1-4H3,(H,22,23)
InChIKeyOTORKYLSWSPMIH-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.29
Rot. Bonds7

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

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435763) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435763
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H30N6O3/c1-5-22-21(23-9-8-16-6-7-18(29-3)19(12-16)30-4)26-10-11-27(20(28)15-26)17-13-24-25(2)14-17/h6-7,12-14H,5,8-11,15H2,1-4H3,(H,22,23)
InChIKeyOTORKYLSWSPMIH-UHFFFAOYSA-N
XLogP1.29
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.29
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-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435240
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109436071
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435817
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436092
N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435321
N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434056
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436535
N'-[2-(1-benzofuran-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436549
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435763) is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCc1ccc(OC)c(OC)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is OTORKYLSWSPMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-5-22-21(23-9-8-16-6-7-18(29-3)19(12-16)30-4)26-10-11-27(20(28)15-26)17-13-24-25(2)14-17/h6-7,12-14H,5,8-11,15H2,1-4H3,(H,22,23).
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 414.51 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).