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

C23H29BrN2O7 — CID 90486139

IUPAC1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O3.C2H2O4/c1-25-19-13-21(27-3)20(26-2)12-17(19)15-24-10-8-23(9-11-24)14-16-4-6-18(22)7-5-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXYYAOSGGRPOYOV-UHFFFAOYSA-N
MW525.40 g/mol
LogP2.95
Rot. Bonds7

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

1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 90486139) has the molecular formula C23H29BrN2O7 and a molecular weight of 525.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID90486139
Molecular FormulaC23H29BrN2O7
Molecular Weight525.40 g/mol
Exact Mass524.12
IUPAC Name1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O3.C2H2O4/c1-25-19-13-21(27-3)20(26-2)12-17(19)15-24-10-8-23(9-11-24)14-16-4-6-18(22)7-5-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXYYAOSGGRPOYOV-UHFFFAOYSA-N
XLogP2.95
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1126262
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2902257
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 90486139) is 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(OC)c(OC)cc1CN1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XYYAOSGGRPOYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3.C2H2O4/c1-25-19-13-21(27-3)20(26-2)12-17(19)15-24-10-8-23(9-11-24)14-16-4-6-18(22)7-5-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 525.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 90486139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).