N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide

C19H22BrFN4O — CID 134121772

IUPACN'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
SMILESCN1CCN(/C(=N\Cc2cc(Br)ccc2F)Nc2ccccc2O)CC1
InChIInChI=1S/C19H22BrFN4O/c1-24-8-10-25(11-9-24)19(23-17-4-2-3-5-18(17)26)22-13-14-12-15(20)6-7-16(14)21/h2-7,12,26H,8-11,13H2,1H3,(H,22,23)
InChIKeyGZJTTXWJXYAWFE-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.51
Rot. Bonds3

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

N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide (PubChem CID 134121772) has the molecular formula C19H22BrFN4O and a molecular weight of 421.31 g/mol. Its IUPAC name is N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
PubChem CID134121772
Molecular FormulaC19H22BrFN4O
Molecular Weight421.31 g/mol
Exact Mass420.10
IUPAC NameN'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
SMILESCN1CCN(/C(=N\Cc2cc(Br)ccc2F)Nc2ccccc2O)CC1
InChIInChI=1S/C19H22BrFN4O/c1-24-8-10-25(11-9-24)19(23-17-4-2-3-5-18(17)26)22-13-14-12-15(20)6-7-16(14)21/h2-7,12,26H,8-11,13H2,1H3,(H,22,23)
InChIKeyGZJTTXWJXYAWFE-UHFFFAOYSA-N
XLogP3.51
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 134121801
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 134099638
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
N'-(2-aminoethyl)-4-methyl-N-(2-methylsulfanylphenyl)piperazine-1-carboximidamide
CID 134088767
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
1-amino-2-[(5-bromo-2-fluorophenyl)methyl]guanidine
CID 64866451
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956838
N'-[(5-bromo-2-fluorophenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110919760
N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091697
N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120762537
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
CID 134111489

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide (CID 134121772) is N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide is CN1CCN(/C(=N\Cc2cc(Br)ccc2F)Nc2ccccc2O)CC1.
What is the InChIKey of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
The InChIKey is GZJTTXWJXYAWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN4O/c1-24-8-10-25(11-9-24)19(23-17-4-2-3-5-18(17)26)22-13-14-12-15(20)6-7-16(14)21/h2-7,12,26H,8-11,13H2,1H3,(H,22,23).
What are the key properties of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide has a molecular weight of 421.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 134121772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).