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

C18H21BrFN5 — CID 111221387

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(F)ccc1Br)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21BrFN5/c1-21-18(23-13-14-12-15(20)5-6-16(14)19)25-10-8-24(9-11-25)17-4-2-3-7-22-17/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyDQZQEFBHGQZIDO-UHFFFAOYSA-N
MW406.30 g/mol
LogP2.88
Rot. Bonds3

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

N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111221387) has the molecular formula C18H21BrFN5 and a molecular weight of 406.30 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111221387
Molecular FormulaC18H21BrFN5
Molecular Weight406.30 g/mol
Exact Mass405.10
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(F)ccc1Br)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21BrFN5/c1-21-18(23-13-14-12-15(20)5-6-16(14)19)25-10-8-24(9-11-25)17-4-2-3-7-22-17/h2-7,12H,8-11,13H2,1H3,(H,21,23)
InChIKeyDQZQEFBHGQZIDO-UHFFFAOYSA-N
XLogP2.88
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.88
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'}

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Related Compounds

N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119156818
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219608
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221128
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220677
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219330
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221474
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111221387) is N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1cc(F)ccc1Br)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is DQZQEFBHGQZIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN5/c1-21-18(23-13-14-12-15(20)5-6-16(14)19)25-10-8-24(9-11-25)17-4-2-3-7-22-17/h2-7,12H,8-11,13H2,1H3,(H,21,23).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 406.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111221387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).