N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

C21H25BrN2O2 — CID 2932449

IUPACN-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCCN(Cc2cc(Br)ccc2O)C1
InChIInChI=1S/C21H25BrN2O2/c1-23(13-16-6-3-2-4-7-16)21(26)17-8-5-11-24(14-17)15-18-12-19(22)9-10-20(18)25/h2-4,6-7,9-10,12,17,25H,5,8,11,13-15H2,1H3
InChIKeyXVZSPOWKXDBZIS-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.03
Rot. Bonds5

About N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 2932449) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
PubChem CID2932449
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC NameN-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCCN(Cc2cc(Br)ccc2O)C1
InChIInChI=1S/C21H25BrN2O2/c1-23(13-16-6-3-2-4-7-16)21(26)17-8-5-11-24(14-17)15-18-12-19(22)9-10-20(18)25/h2-4,6-7,9-10,12,17,25H,5,8,11,13-15H2,1H3
InChIKeyXVZSPOWKXDBZIS-UHFFFAOYSA-N
XLogP4.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide (CID 2932449) is N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide is CN(Cc1ccccc1)C(=O)C1CCCN(Cc2cc(Br)ccc2O)C1.
What is the InChIKey of N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is XVZSPOWKXDBZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-23(13-16-6-3-2-4-7-16)21(26)17-8-5-11-24(14-17)15-18-12-19(22)9-10-20(18)25/h2-4,6-7,9-10,12,17,25H,5,8,11,13-15H2,1H3.
What are the key properties of N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide?
N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 2932449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).