N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide

C17H31IN6O2 — CID 109490599

IUPACN-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/CCn2cc([N+](=O)[O-])cn2)NCC)C1.I
InChIInChI=1S/C17H30N6O2.HI/c1-4-7-17(3)8-6-10-21(14-17)16(18-5-2)19-9-11-22-13-15(12-20-22)23(24)25;/h12-13H,4-11,14H2,1-3H3,(H,18,19);1H
InChIKeyFKWHQQCLJTXWMK-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.28
Rot. Bonds7

About N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 109490599) has the molecular formula C17H31IN6O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
PubChem CID109490599
Molecular FormulaC17H31IN6O2
Molecular Weight478.38 g/mol
Exact Mass478.16
IUPAC NameN-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
SMILESCCCC1(C)CCCN(/C(=N/CCn2cc([N+](=O)[O-])cn2)NCC)C1.I
InChIInChI=1S/C17H30N6O2.HI/c1-4-7-17(3)8-6-10-21(14-17)16(18-5-2)19-9-11-22-13-15(12-20-22)23(24)25;/h12-13H,4-11,14H2,1-3H3,(H,18,19);1H
InChIKeyFKWHQQCLJTXWMK-UHFFFAOYSA-N
XLogP3.28
TPSA88.59 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 ≤ 53.28
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-methyl-3-propyl-N'-(2-pyrazol-1-ylethyl)piperidine-1-carboximidamide
CID 109490782
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434574
N-ethyl-3-methyl-N'-(3-morpholin-4-ylpropyl)-3-propylpiperidine-1-carboximidamide
CID 109490860
N-ethyl-N',3-dimethyl-3-propylpiperidine-1-carboximidamide
CID 109490392
N-ethyl-3-methyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-3-propylpiperidine-1-carboximidamide
CID 109490099
N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109490789
N',3-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490291
N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethyl-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490904
N-ethyl-3-methyl-3-propyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109490790
2-[[ethylamino-(3-methyl-3-propylpiperidin-1-yl)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 109490735
N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490488
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490437

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide (CID 109490599) is N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide is CCCC1(C)CCCN(/C(=N/CCn2cc([N+](=O)[O-])cn2)NCC)C1.I.
What is the InChIKey of N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is FKWHQQCLJTXWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2.HI/c1-4-7-17(3)8-6-10-21(14-17)16(18-5-2)19-9-11-22-13-15(12-20-22)23(24)25;/h12-13H,4-11,14H2,1-3H3,(H,18,19);1H.
What are the key properties of N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-propylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109490599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).