N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C19H24BrFIN5 — CID 111221128

IUPACN-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1cc(Br)ccc1F)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C19H23BrFN5.HI/c1-22-19(24-9-7-15-14-16(20)5-6-17(15)21)26-12-10-25(11-13-26)18-4-2-3-8-23-18;/h2-6,8,14H,7,9-13H2,1H3,(H,22,24);1H
InChIKeyNDNFEHWSIAUSMD-UHFFFAOYSA-N
MW548.24 g/mol
LogP3.54
Rot. Bonds4

About N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111221128) has the molecular formula C19H24BrFIN5 and a molecular weight of 548.24 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111221128
Molecular FormulaC19H24BrFIN5
Molecular Weight548.24 g/mol
Exact Mass547.02
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1cc(Br)ccc1F)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C19H23BrFN5.HI/c1-22-19(24-9-7-15-14-16(20)5-6-17(15)21)26-12-10-25(11-13-26)18-4-2-3-8-23-18;/h2-6,8,14H,7,9-13H2,1H3,(H,22,24);1H
InChIKeyNDNFEHWSIAUSMD-UHFFFAOYSA-N
XLogP3.54
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.24
LogP ≤ 53.54
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'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220483
N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221387
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512749
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512727
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 109391790
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111221128) is N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1cc(Br)ccc1F)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NDNFEHWSIAUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN5.HI/c1-22-19(24-9-7-15-14-16(20)5-6-17(15)21)26-12-10-25(11-13-26)18-4-2-3-8-23-18;/h2-6,8,14H,7,9-13H2,1H3,(H,22,24);1H.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111221128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).