(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C20H23BrN2O4 — CID 55413833

IUPAC(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4/c1-25-16-6-4-15(5-7-16)22-8-10-23(11-9-22)20(24)14-12-17(26-2)19(21)18(13-14)27-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyWHFXWGARLXGMNR-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.44
Rot. Bonds5

About (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 55413833) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID55413833
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4/c1-25-16-6-4-15(5-7-16)22-8-10-23(11-9-22)20(24)14-12-17(26-2)19(21)18(13-14)27-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyWHFXWGARLXGMNR-UHFFFAOYSA-N
XLogP3.44
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
(3,5-dimethoxy-4-methylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777604
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyridin-4-one
CID 110856456
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109264955

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 55413833) is (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1.
What is the InChIKey of (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WHFXWGARLXGMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-25-16-6-4-15(5-7-16)22-8-10-23(11-9-22)20(24)14-12-17(26-2)19(21)18(13-14)27-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 435.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55413833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).