1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid

C22H27BrN2O6 — CID 17367254

IUPAC1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(Cc3cccc(Br)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2O2.C2H2O4/c1-24-19-6-7-20(25-2)17(13-19)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16;3-1(4)2(5)6/h3-7,12-13H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXNPOETSCVMRKSV-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.94
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367254) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17367254
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC Name1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(Cc3cccc(Br)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H25BrN2O2.C2H2O4/c1-24-19-6-7-20(25-2)17(13-19)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16;3-1(4)2(5)6/h3-7,12-13H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXNPOETSCVMRKSV-UHFFFAOYSA-N
XLogP2.94
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid (CID 17367254) is 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(OC)c(CN2CCN(Cc3cccc(Br)c3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XNPOETSCVMRKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2.C2H2O4/c1-24-19-6-7-20(25-2)17(13-19)15-23-10-8-22(9-11-23)14-16-4-3-5-18(21)12-16;3-1(4)2(5)6/h3-7,12-13H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 495.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).