1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid

C20H27BrN2O4 — CID 17366690

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
SMILESBrc1ccc(CN2CCN(C3CC4CCC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2.C2H2O4/c19-17-5-2-14(3-6-17)13-20-7-9-21(10-8-20)18-12-15-1-4-16(18)11-15;3-1(4)2(5)6/h2-3,5-6,15-16,18H,1,4,7-13H2;(H,3,4)(H,5,6)
InChIKeyBHOGLCVTZWPIHU-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.91
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid

1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid (PubChem CID 17366690) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
PubChem CID17366690
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
SMILESBrc1ccc(CN2CCN(C3CC4CCC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2.C2H2O4/c19-17-5-2-14(3-6-17)13-20-7-9-21(10-8-20)18-12-15-1-4-16(18)11-15;3-1(4)2(5)6/h2-3,5-6,15-16,18H,1,4,7-13H2;(H,3,4)(H,5,6)
InChIKeyBHOGLCVTZWPIHU-UHFFFAOYSA-N
XLogP2.91
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(2-bicyclo[2.2.1]heptanyl)piperazine;oxalic acid
CID 17385176
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-chlorophenyl)methyl]piperazine
CID 50935549
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 6542710
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 90483737
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 11897044
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 11896886
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
CID 22193882
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine
CID 98125128
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid (CID 17366690) is 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid is Brc1ccc(CN2CCN(C3CC4CCC3C4)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
The InChIKey is BHOGLCVTZWPIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2.C2H2O4/c19-17-5-2-14(3-6-17)13-20-7-9-21(10-8-20)18-12-15-1-4-16(18)11-15;3-1(4)2(5)6/h2-3,5-6,15-16,18H,1,4,7-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid?
1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid has a molecular weight of 439.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).