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

C23H29BrN2O7 — CID 17367259

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(Br)c3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O3.C2H2O4/c1-25-18-6-5-17(21(13-18)27-3)15-24-10-8-23(9-11-24)14-16-4-7-20(26-2)19(22)12-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXOUWEYMPDRRING-UHFFFAOYSA-N
MW525.40 g/mol
LogP2.95
Rot. Bonds7

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

1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367259) has the molecular formula C23H29BrN2O7 and a molecular weight of 525.40 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17367259
Molecular FormulaC23H29BrN2O7
Molecular Weight525.40 g/mol
Exact Mass524.12
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(Br)c3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O3.C2H2O4/c1-25-18-6-5-17(21(13-18)27-3)15-24-10-8-23(9-11-24)14-16-4-7-20(26-2)19(22)12-16;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXOUWEYMPDRRING-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-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17384983
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
CID 2874389
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid (CID 17367259) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3ccc(OC)c(Br)c3)CC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XOUWEYMPDRRING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3.C2H2O4/c1-25-18-6-5-17(21(13-18)27-3)15-24-10-8-23(9-11-24)14-16-4-7-20(26-2)19(22)12-16;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-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)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-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).