[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'}

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

2-((4-(Benzyl(ethyl)amino)piperidin-1-yl)methyl)-4-bromophenol oxalate
CID 17369361
1-{[1-(5-Bromo-2-methoxybenzyl)piperidin-3-yl]carbonyl}azepane
CID 2933276
4-Bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367378
4-Bromo-2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 2886065
[1-(5-Bromo-2-methoxy-benzyl)-piperidin-3-yl]-piperidin-1-yl-methanone
CID 9551856
4-Bromo-2-{[3-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}phenol
CID 3819319
[1-[(5-Bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 2931678
[1-[(2-Hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
4-Bromo-2-[[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methyl]phenol;oxalic acid
CID 45928528
4-Bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid
CID 2845306
N-benzyl-1-(5-bromo-2-hydroxybenzyl)-N-methylpiperidine-3-carboxamide
CID 2932449
[1-[(2-Hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
CID 126468051

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).