[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

C20H23BrN2O3 — CID 60541476

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c(OC)c1
InChIInChI=1S/C20H23BrN2O3/c1-25-17-6-7-18(19(13-17)26-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-16(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyWFJHNESFTOZUCL-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.42
Rot. Bonds5

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 60541476) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID60541476
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c(OC)c1
InChIInChI=1S/C20H23BrN2O3/c1-25-17-6-7-18(19(13-17)26-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-16(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyWFJHNESFTOZUCL-UHFFFAOYSA-N
XLogP3.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone with MolForge

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Related Compounds

3-[[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028789
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 19323261
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19294948
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 60541476) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c(OC)c1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is WFJHNESFTOZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-25-17-6-7-18(19(13-17)26-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-16(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 419.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 60541476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).