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

C23H29BrN2O7 — CID 24761103

IUPAC1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O3.C2H2O4/c1-25-19-9-6-17(20(26-2)21(19)27-3)15-24-12-10-23(11-13-24)14-16-4-7-18(22)8-5-16;3-1(4)2(5)6/h4-9H,10-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAMEPWCSBPBMLJQ-UHFFFAOYSA-N
MW525.40 g/mol
LogP2.95
Rot. Bonds7

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

1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 24761103) has the molecular formula C23H29BrN2O7 and a molecular weight of 525.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID24761103
Molecular FormulaC23H29BrN2O7
Molecular Weight525.40 g/mol
Exact Mass524.12
IUPAC Name1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN2O3.C2H2O4/c1-25-19-9-6-17(20(26-2)21(19)27-3)15-24-12-10-23(11-13-24)14-16-4-7-18(22)8-5-16;3-1(4)2(5)6/h4-9H,10-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAMEPWCSBPBMLJQ-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-Trifluoromethyl-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 17367245
1-(4-Trifluoromethyl-benzyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 17367277
1-(3-Fluoro-benzyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 24746792
Methyl 5-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)-2-(4-bromophenyl)-2-isopropylpentanoate
CID 44577965
1-(2,4-Dimethoxy-benzyl)-piperidine-4-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amide
CID 644874
N-Benzyl-N-(2,4-dimethoxy-benzyl)-N',N'-dimethyl-ethane-1,2-diamine
CID 646444
1-(2,3,4-Trimethoxy-benzyl)-piperidine-4-carboxylic acid benzyl-ethyl-amide
CID 649005
1-(3-bromo-4-methoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]methanamine;oxalic acid
CID 16195200
2-Phenyl-1-[4-(2,4,5-trimethoxy-benzyl)-piperazin-1-yl]-ethanone
CID 17366036
1-(2,5-Dimethoxy-benzyl)-4-(2,3,4-trimethoxy-benzyl)-piperazine
CID 17366922
1-(2,4-Dimethoxy-benzyl)-4-(4-methyl-benzyl)-piperazine
CID 17366951
1-(2-Methoxy-benzyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 17367216

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 24761103) is 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is AMEPWCSBPBMLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3.C2H2O4/c1-25-19-9-6-17(20(26-2)21(19)27-3)15-24-12-10-23(11-13-24)14-16-4-7-18(22)8-5-16;3-1(4)2(5)6/h4-9H,10-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(4-bromophenyl)methyl]-4-[(2,3,4-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-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 24761103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).