2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C18H24BrN3O5 — CID 55460890

IUPAC2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc(OC)c1Br
InChIInChI=1S/C18H24BrN3O5/c1-11(2)20-16(23)18(25)22-7-5-21(6-8-22)17(24)12-9-13(26-3)15(19)14(10-12)27-4/h9-11H,5-8H2,1-4H3,(H,20,23)
InChIKeyBLYFZEPCZNALJE-UHFFFAOYSA-N
MW442.31 g/mol
LogP1.28
Rot. Bonds4

About 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55460890) has the molecular formula C18H24BrN3O5 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID55460890
Molecular FormulaC18H24BrN3O5
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Name2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc(OC)c1Br
InChIInChI=1S/C18H24BrN3O5/c1-11(2)20-16(23)18(25)22-7-5-21(6-8-22)17(24)12-9-13(26-3)15(19)14(10-12)27-4/h9-11H,5-8H2,1-4H3,(H,20,23)
InChIKeyBLYFZEPCZNALJE-UHFFFAOYSA-N
XLogP1.28
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 24642596
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
N-propan-2-yl-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18156802
2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279010
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
2-[4-(4-formamidobenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 71871539
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione
CID 66083393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55460890) is 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is COc1cc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc(OC)c1Br.
What is the InChIKey of 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is BLYFZEPCZNALJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O5/c1-11(2)20-16(23)18(25)22-7-5-21(6-8-22)17(24)12-9-13(26-3)15(19)14(10-12)27-4/h9-11H,5-8H2,1-4H3,(H,20,23).
What are the key properties of 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 442.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55460890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).