2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone

C21H23BrN2O4 — CID 86877980

IUPAC2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)Cc3cccc(Br)c3)CC2)c1OC
InChIInChI=1S/C21H23BrN2O4/c1-27-18-8-4-7-17(20(18)28-2)21(26)24-11-9-23(10-12-24)19(25)14-15-5-3-6-16(22)13-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyZHFGFYBFFGPFMS-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.99
Rot. Bonds5

About 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone

2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 86877980) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID86877980
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)Cc3cccc(Br)c3)CC2)c1OC
InChIInChI=1S/C21H23BrN2O4/c1-27-18-8-4-7-17(20(18)28-2)21(26)24-11-9-23(10-12-24)19(25)14-15-5-3-6-16(22)13-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyZHFGFYBFFGPFMS-UHFFFAOYSA-N
XLogP2.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232
[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 5239630
1-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804297
2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60619856
1-[4-[2-(difluoromethoxy)-3-methoxybenzoyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55679204
(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
CID 163403651
CID 163403651
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone (CID 86877980) is 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone is COc1cccc(C(=O)N2CCN(C(=O)Cc3cccc(Br)c3)CC2)c1OC.
What is the InChIKey of 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is ZHFGFYBFFGPFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-27-18-8-4-7-17(20(18)28-2)21(26)24-11-9-23(10-12-24)19(25)14-15-5-3-6-16(22)13-15/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone?
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 447.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86877980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).