2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid

C23H27BrN2O8 — CID 17385092

IUPAC2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H25BrN2O4.C2H2O4/c1-26-19-7-8-20(27-2)16(13-19)14-23-9-11-24(12-10-23)21(25)15-28-18-5-3-17(22)4-6-18;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUMQHJJIQHXSAQS-UHFFFAOYSA-N
MW539.38 g/mol
LogP2.35
Rot. Bonds7

About 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid

2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid (PubChem CID 17385092) has the molecular formula C23H27BrN2O8 and a molecular weight of 539.38 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
PubChem CID17385092
Molecular FormulaC23H27BrN2O8
Molecular Weight539.38 g/mol
Exact Mass538.10
IUPAC Name2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H25BrN2O4.C2H2O4/c1-26-19-7-8-20(27-2)16(13-19)14-23-9-11-24(12-10-23)21(25)15-28-18-5-3-17(22)4-6-18;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUMQHJJIQHXSAQS-UHFFFAOYSA-N
XLogP2.35
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid with MolForge

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Related Compounds

(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503
2-(4-bromophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046701
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid (CID 17385092) is 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid is COc1ccc(OC)c(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is UMQHJJIQHXSAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4.C2H2O4/c1-26-19-7-8-20(27-2)16(13-19)14-23-9-11-24(12-10-23)21(25)15-28-18-5-3-17(22)4-6-18;3-1(4)2(5)6/h3-8,13H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 539.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 17385092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).