N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H28F2IN5 — CID 111500434

IUPACN'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)c(F)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H27F2N5.HI/c1-3-24-21(26-15-16(2)17-7-8-18(22)19(23)14-17)28-12-10-27(11-13-28)20-6-4-5-9-25-20;/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,26);1H
InChIKeyVJUDTGGRGKOCRO-UHFFFAOYSA-N
MW515.39 g/mol
LogP3.87
Rot. Bonds5

About N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111500434) has the molecular formula C21H28F2IN5 and a molecular weight of 515.39 g/mol. Its IUPAC name is N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111500434
Molecular FormulaC21H28F2IN5
Molecular Weight515.39 g/mol
Exact Mass515.14
IUPAC NameN'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)c(F)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H27F2N5.HI/c1-3-24-21(26-15-16(2)17-7-8-18(22)19(23)14-17)28-12-10-27(11-13-28)20-6-4-5-9-25-20;/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,26);1H
InChIKeyVJUDTGGRGKOCRO-UHFFFAOYSA-N
XLogP3.87
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-difluorophenyl)propyl]-N-ethyl-4-hydroxypiperidine-1-carboximidamide;hydroiodide
CID 111500954
N'-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130925
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N-ethyl-4-pyridin-2-yl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111983962
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500304
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220639
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N-ethyl-N'-[2-(N-methylanilino)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219236
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111500434) is N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)c1ccc(F)c(F)c1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VJUDTGGRGKOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5.HI/c1-3-24-21(26-15-16(2)17-7-8-18(22)19(23)14-17)28-12-10-27(11-13-28)20-6-4-5-9-25-20;/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,26);1H.
What are the key properties of N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-difluorophenyl)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111500434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).