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

C17H31IN6O2 — CID 109433584

IUPACN-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C17H30N6O2.HI/c1-5-18-17(19-6-9-25-13-14(2)3)22-7-8-23(16(24)12-22)15-10-20-21(4)11-15;/h10-11,14H,5-9,12-13H2,1-4H3,(H,18,19);1H
InChIKeyIHLGVBATQCERRU-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.32
Rot. Bonds7

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

N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433584) has the molecular formula C17H31IN6O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109433584
Molecular FormulaC17H31IN6O2
Molecular Weight478.38 g/mol
Exact Mass478.16
IUPAC NameN-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C17H30N6O2.HI/c1-5-18-17(19-6-9-25-13-14(2)3)22-7-8-23(16(24)12-22)15-10-20-21(4)11-15;/h10-11,14H,5-9,12-13H2,1-4H3,(H,18,19);1H
InChIKeyIHLGVBATQCERRU-UHFFFAOYSA-N
XLogP1.32
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.32
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434704
N-ethyl-N'-[2-(4-methylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435256
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436635
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
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435138
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433584) is N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is IHLGVBATQCERRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2.HI/c1-5-18-17(19-6-9-25-13-14(2)3)22-7-8-23(16(24)12-22)15-10-20-21(4)11-15;/h10-11,14H,5-9,12-13H2,1-4H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-methylpropoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).