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

C20H29IN6O — CID 109435240

IUPACN-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H28N6O.HI/c1-4-21-20(22-9-8-17-7-5-6-16(2)12-17)25-10-11-26(19(27)15-25)18-13-23-24(3)14-18;/h5-7,12-14H,4,8-11,15H2,1-3H3,(H,21,22);1H
InChIKeyGYAMOGYFDWKWIZ-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.20
Rot. Bonds5

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

N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435240) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435240
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC NameN-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H28N6O.HI/c1-4-21-20(22-9-8-17-7-5-6-16(2)12-17)25-10-11-26(19(27)15-25)18-13-23-24(3)14-18;/h5-7,12-14H,4,8-11,15H2,1-3H3,(H,21,22);1H
InChIKeyGYAMOGYFDWKWIZ-UHFFFAOYSA-N
XLogP2.20
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434056
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435763
N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436632
N'-[3-[benzyl(methyl)amino]butyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435130
N'-[2-(1-benzofuran-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436549
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436092
N-ethyl-N'-[2-(4-methylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435256
3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109435800
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-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435240) is N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cccc(C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GYAMOGYFDWKWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-4-21-20(22-9-8-17-7-5-6-16(2)12-17)25-10-11-26(19(27)15-25)18-13-23-24(3)14-18;/h5-7,12-14H,4,8-11,15H2,1-3H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).