1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

C20H23BrN2O2 — CID 127032088

IUPAC1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrN2O2/c1-16-4-2-3-5-19(16)25-15-20(24)23-12-10-22(11-13-23)14-17-6-8-18(21)9-7-17/h2-9H,10-15H2,1H3
InChIKeyWXWOHHFXVSMDGW-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.48
Rot. Bonds5

About 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 127032088) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID127032088
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrN2O2/c1-16-4-2-3-5-19(16)25-15-20(24)23-12-10-22(11-13-23)14-17-6-8-18(21)9-7-17/h2-9H,10-15H2,1H3
InChIKeyWXWOHHFXVSMDGW-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Bromophenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 744764
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-o-tolyloxy-ethanone
CID 801549
2-{4-bromo-2-[(cyclohexylamino)methyl]phenoxy}-N-(2-phenylethyl)acetamide
CID 2242388
1-(2-Methoxybenzyl)-4-(phenoxyacetyl)piperazine
CID 712556
2-(4-Bromo-3-methyl-phenoxy)-N-(2-methoxy-benzyl)-acetamide
CID 1101341
2-[(2-Bromo-4-methylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370376
2-[(4-Bromo-2,5-dimethylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 2977697
N-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-2-phenoxyacetamide
CID 2998912
N-(1-benzylpiperidin-4-yl)-2-(4-bromo-2-fluorophenoxy)acetamide
CID 4779931
2-{4-bromo-2-[(propylamino)methyl]phenoxy}-N-(2-phenylethyl)acetamide
CID 7027059
N-benzyl-2-[5-bromo-2-({[2-(diethylamino)ethyl]amino}methyl)phenoxy]acetamide dihydrochloride
CID 16189706
N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide
CID 24979309

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 127032088) is 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is WXWOHHFXVSMDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-16-4-2-3-5-19(16)25-15-20(24)23-12-10-22(11-13-23)14-17-6-8-18(21)9-7-17/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 403.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 127032088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).