4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C16H23F2IN4O — CID 111547008

IUPAC4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H22F2N4O.HI/c1-3-19-16(22-8-6-21(7-9-22)12(2)23)20-11-13-10-14(17)4-5-15(13)18;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyRISVVKJEFVULCL-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.21
Rot. Bonds3

About 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111547008) has the molecular formula C16H23F2IN4O and a molecular weight of 452.29 g/mol. Its IUPAC name is 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111547008
Molecular FormulaC16H23F2IN4O
Molecular Weight452.29 g/mol
Exact Mass452.09
IUPAC Name4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H22F2N4O.HI/c1-3-19-16(22-8-6-21(7-9-22)12(2)23)20-11-13-10-14(17)4-5-15(13)18;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyRISVVKJEFVULCL-UHFFFAOYSA-N
XLogP2.21
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
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
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
4-acetyl-N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962698
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155264
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963700
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119156813

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 111547008) is 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is RISVVKJEFVULCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O.HI/c1-3-19-16(22-8-6-21(7-9-22)12(2)23)20-11-13-10-14(17)4-5-15(13)18;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 452.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111547008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).