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

C18H33IN6O2 — CID 109435134

IUPACN-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C18H32N6O2.HI/c1-4-6-15(7-10-25)11-20-18(19-5-2)23-8-9-24(17(26)14-23)16-12-21-22(3)13-16;/h12-13,15,25H,4-11,14H2,1-3H3,(H,19,20);1H
InChIKeyDYKGEMBLQKYFLL-UHFFFAOYSA-N
MW492.41 g/mol
LogP1.45
Rot. Bonds8

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

N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435134) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435134
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC NameN-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C18H32N6O2.HI/c1-4-6-15(7-10-25)11-20-18(19-5-2)23-8-9-24(17(26)14-23)16-12-21-22(3)13-16;/h12-13,15,25H,4-11,14H2,1-3H3,(H,19,20);1H
InChIKeyDYKGEMBLQKYFLL-UHFFFAOYSA-N
XLogP1.45
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435810
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
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-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434722
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238
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
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435707

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435134) is N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCCC(CCO)C/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is DYKGEMBLQKYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-4-6-15(7-10-25)11-20-18(19-5-2)23-8-9-24(17(26)14-23)16-12-21-22(3)13-16;/h12-13,15,25H,4-11,14H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).