5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide

C20H23BrN2O3 — CID 164617298

IUPAC5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(Br)ccc2N2CCCCC2)cc1O
InChIInChI=1S/C20H23BrN2O3/c1-26-19-8-5-14(11-18(19)24)13-22-20(25)16-12-15(21)6-7-17(16)23-9-3-2-4-10-23/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,22,25)
InChIKeyZPEIUTYRUNDQJT-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.08
Rot. Bonds5

About 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide

5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide (PubChem CID 164617298) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide
PubChem CID164617298
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(Br)ccc2N2CCCCC2)cc1O
InChIInChI=1S/C20H23BrN2O3/c1-26-19-8-5-14(11-18(19)24)13-22-20(25)16-12-15(21)6-7-17(16)23-9-3-2-4-10-23/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,22,25)
InChIKeyZPEIUTYRUNDQJT-UHFFFAOYSA-N
XLogP4.08
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide (CID 164617298) is 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide is COc1ccc(CNC(=O)c2cc(Br)ccc2N2CCCCC2)cc1O.
What is the InChIKey of 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide?
The InChIKey is ZPEIUTYRUNDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-26-19-8-5-14(11-18(19)24)13-22-20(25)16-12-15(21)6-7-17(16)23-9-3-2-4-10-23/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,22,25).
What are the key properties of 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide?
5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide has a molecular weight of 419.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 164617298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).