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

C20H23BrFN3O — CID 134099638

IUPACN'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCC1CCCCN1/C(=N/Cc1cc(Br)ccc1F)Nc1ccc(O)cc1
InChIInChI=1S/C20H23BrFN3O/c1-14-4-2-3-11-25(14)20(24-17-6-8-18(26)9-7-17)23-13-15-12-16(21)5-10-19(15)22/h5-10,12,14,26H,2-4,11,13H2,1H3,(H,23,24)
InChIKeyFMYVRTXVHSHMEQ-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.14
Rot. Bonds3

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

N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide (PubChem CID 134099638) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
PubChem CID134099638
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC NameN'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCC1CCCCN1/C(=N/Cc1cc(Br)ccc1F)Nc1ccc(O)cc1
InChIInChI=1S/C20H23BrFN3O/c1-14-4-2-3-11-25(14)20(24-17-6-8-18(26)9-7-17)23-13-15-12-16(21)5-10-19(15)22/h5-10,12,14,26H,2-4,11,13H2,1H3,(H,23,24)
InChIKeyFMYVRTXVHSHMEQ-UHFFFAOYSA-N
XLogP5.14
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
CID 134121772
2-[(5-bromo-2-fluorophenyl)methyl]-1-cyclohexyl-3-(3-hydroxyphenyl)guanidine
CID 134122035
N'-[(5-bromo-2-fluorophenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110919760
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
2-[(5-bromo-2-fluorophenyl)methyl]-1-(cyclohexylmethyl)-3-(3-hydroxyphenyl)guanidine
CID 134088742
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
N'-[(5-bromo-2-fluorophenyl)methyl]-4-(2-hydroxyethyl)-N-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 134121801
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111064556
N'-(3-amino-2,2-dimethylpropyl)-N-[4-(dimethylamino)phenyl]-2-methylpiperidine-1-carboximidamide
CID 134121906
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
N'-[(2-fluoro-5-methylsulfonylphenyl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120762537
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956838

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide (CID 134099638) is N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide is CC1CCCCN1/C(=N/Cc1cc(Br)ccc1F)Nc1ccc(O)cc1.
What is the InChIKey of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide?
The InChIKey is FMYVRTXVHSHMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-14-4-2-3-11-25(14)20(24-17-6-8-18(26)9-7-17)23-13-15-12-16(21)5-10-19(15)22/h5-10,12,14,26H,2-4,11,13H2,1H3,(H,23,24).
What are the key properties of N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide?
N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide has a molecular weight of 420.33 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-fluorophenyl)methyl]-N-(4-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 134099638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).