4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C20H29IN6O — CID 110963854

IUPAC4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H28N6O.HI/c1-3-21-20(25-13-11-24(12-14-25)17(2)27)22-15-18-7-4-5-8-19(18)16-26-10-6-9-23-26;/h4-10H,3,11-16H2,1-2H3,(H,21,22);1H
InChIKeyLYNYOOADPOSCHB-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.18
Rot. Bonds5

About 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963854) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110963854
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC Name4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H28N6O.HI/c1-3-21-20(25-13-11-24(12-14-25)17(2)27)22-15-18-7-4-5-8-19(18)16-26-10-6-9-23-26;/h4-10H,3,11-16H2,1-2H3,(H,21,22);1H
InChIKeyLYNYOOADPOSCHB-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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

4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447026
3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851916
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110964100
N-tert-butyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382595
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 110963854) is 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LYNYOOADPOSCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-3-21-20(25-13-11-24(12-14-25)17(2)27)22-15-18-7-4-5-8-19(18)16-26-10-6-9-23-26;/h4-10H,3,11-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).