1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid

C25H32BrN3O4 — CID 17366692

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
SMILESBrc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H30BrN3.C2H2O4/c24-22-8-6-21(7-9-22)19-26-14-16-27(17-15-26)23-10-12-25(13-11-23)18-20-4-2-1-3-5-20;3-1(4)2(5)6/h1-9,23H,10-19H2;(H,3,4)(H,5,6)
InChIKeyBOAFSIUASHKUAU-UHFFFAOYSA-N
MW518.45 g/mol
LogP3.39
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid (PubChem CID 17366692) has the molecular formula C25H32BrN3O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
PubChem CID17366692
Molecular FormulaC25H32BrN3O4
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
SMILESBrc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H30BrN3.C2H2O4/c24-22-8-6-21(7-9-22)19-26-14-16-27(17-15-26)23-10-12-25(13-11-23)18-20-4-2-1-3-5-20;3-1(4)2(5)6/h1-9,23H,10-19H2;(H,3,4)(H,5,6)
InChIKeyBOAFSIUASHKUAU-UHFFFAOYSA-N
XLogP3.39
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366895
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid (CID 17366692) is 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid is Brc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
The InChIKey is BOAFSIUASHKUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3.C2H2O4/c24-22-8-6-21(7-9-22)19-26-14-16-27(17-15-26)23-10-12-25(13-11-23)18-20-4-2-1-3-5-20;3-1(4)2(5)6/h1-9,23H,10-19H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid has a molecular weight of 518.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).