[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C20H27BrN2O6 — CID 24761133

IUPAC[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2O2.C2H2O4/c19-16-6-7-17(22)15(11-16)13-20-8-4-5-14(12-20)18(23)21-9-2-1-3-10-21;3-1(4)2(5)6/h6-7,11,14,22H,1-5,8-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyCDZSEXWJMHXTIH-UHFFFAOYSA-N
MW471.35 g/mol
LogP2.53
Rot. Bonds3

About [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 24761133) has the molecular formula C20H27BrN2O6 and a molecular weight of 471.35 g/mol. Its IUPAC name is [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID24761133
Molecular FormulaC20H27BrN2O6
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2O2.C2H2O4/c19-16-6-7-17(22)15(11-16)13-20-8-4-5-14(12-20)18(23)21-9-2-1-3-10-21;3-1(4)2(5)6/h6-7,11,14,22H,1-5,8-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyCDZSEXWJMHXTIH-UHFFFAOYSA-N
XLogP2.53
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 24761133) is [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is O=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is CDZSEXWJMHXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2.C2H2O4/c19-16-6-7-17(22)15(11-16)13-20-8-4-5-14(12-20)18(23)21-9-2-1-3-10-21;3-1(4)2(5)6/h6-7,11,14,22H,1-5,8-10,12-13H2;(H,3,4)(H,5,6).
What are the key properties of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 471.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 24761133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).