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

C20H24BrFN4O2 — CID 134121801

IUPACN'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESOCCN1CCN(/C(=N\Cc2cc(Br)ccc2F)Nc2ccccc2O)CC1
InChIInChI=1S/C20H24BrFN4O2/c21-16-5-6-17(22)15(13-16)14-23-20(24-18-3-1-2-4-19(18)28)26-9-7-25(8-10-26)11-12-27/h1-6,13,27-28H,7-12,14H2,(H,23,24)
InChIKeyLKBVULHPCIAPNH-UHFFFAOYSA-N
MW451.34 g/mol
LogP2.87
Rot. Bonds5

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

N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 134121801) has the molecular formula C20H24BrFN4O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID134121801
Molecular FormulaC20H24BrFN4O2
Molecular Weight451.34 g/mol
Exact Mass450.11
IUPAC NameN'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESOCCN1CCN(/C(=N\Cc2cc(Br)ccc2F)Nc2ccccc2O)CC1
InChIInChI=1S/C20H24BrFN4O2/c21-16-5-6-17(22)15(13-16)14-23-20(24-18-3-1-2-4-19(18)28)26-9-7-25(8-10-26)11-12-27/h1-6,13,27-28H,7-12,14H2,(H,23,24)
InChIKeyLKBVULHPCIAPNH-UHFFFAOYSA-N
XLogP2.87
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-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]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
CID 134121772
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(2-hydroxyphenyl)-2-oxoacetamide
CID 108514264
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 134088818
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
1-amino-2-[(5-bromo-2-fluorophenyl)methyl]guanidine
CID 64866451
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-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956838
N'-[(5-bromo-2-fluorophenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110919760
2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 71939675
N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120762537

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 134121801) is N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide is OCCN1CCN(/C(=N\Cc2cc(Br)ccc2F)Nc2ccccc2O)CC1.
What is the InChIKey of N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is LKBVULHPCIAPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4O2/c21-16-5-6-17(22)15(13-16)14-23-20(24-18-3-1-2-4-19(18)28)26-9-7-25(8-10-26)11-12-27/h1-6,13,27-28H,7-12,14H2,(H,23,24).
What are the key properties of N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 451.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 134121801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).