[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone

C24H28Br2N2O6 — CID 17357131

IUPAC[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCCOC)c(Br)c3)CC2)cc1Br
InChIInChI=1S/C24H28Br2N2O6/c1-31-11-13-33-21-5-3-17(15-19(21)25)23(29)27-7-9-28(10-8-27)24(30)18-4-6-22(20(26)16-18)34-14-12-32-2/h3-6,15-16H,7-14H2,1-2H3
InChIKeyZIKRXAGKKUMHPX-UHFFFAOYSA-N
MW600.30 g/mol
LogP3.86
Rot. Bonds10

About [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone

[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 17357131) has the molecular formula C24H28Br2N2O6 and a molecular weight of 600.30 g/mol. Its IUPAC name is [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
PubChem CID17357131
Molecular FormulaC24H28Br2N2O6
Molecular Weight600.30 g/mol
Exact Mass598.03
IUPAC Name[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCCOC)c(Br)c3)CC2)cc1Br
InChIInChI=1S/C24H28Br2N2O6/c1-31-11-13-33-21-5-3-17(15-19(21)25)23(29)27-7-9-28(10-8-27)24(30)18-4-6-22(20(26)16-18)34-14-12-32-2/h3-6,15-16H,7-14H2,1-2H3
InChIKeyZIKRXAGKKUMHPX-UHFFFAOYSA-N
XLogP3.86
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate
CID 17230864
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 17175873
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016

Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone (CID 17357131) is [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCCOC)c(Br)c3)CC2)cc1Br.
What is the InChIKey of [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is ZIKRXAGKKUMHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2N2O6/c1-31-11-13-33-21-5-3-17(15-19(21)25)23(29)27-7-9-28(10-8-27)24(30)18-4-6-22(20(26)16-18)34-14-12-32-2/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone?
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 600.30 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 17357131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).