[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone

C22H27BrN2O3 — CID 46596156

IUPAC[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-2-17-3-5-18(6-4-17)22(27)25-13-11-24(12-14-25)15-20(26)16-28-21-9-7-19(23)8-10-21/h3-10,20,26H,2,11-16H2,1H3
InChIKeyHLDXQKMMUGWCEK-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.21
Rot. Bonds7

About [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone

[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 46596156) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID46596156
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-2-17-3-5-18(6-4-17)22(27)25-13-11-24(12-14-25)15-20(26)16-28-21-9-7-19(23)8-10-21/h3-10,20,26H,2,11-16H2,1H3
InChIKeyHLDXQKMMUGWCEK-UHFFFAOYSA-N
XLogP3.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone 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

1-[4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 46596157
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
(4-bromophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95326223
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
CID 55462369
4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenol
CID 70254082
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 78849337
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone (CID 46596156) is [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is HLDXQKMMUGWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-2-17-3-5-18(6-4-17)22(27)25-13-11-24(12-14-25)15-20(26)16-28-21-9-7-19(23)8-10-21/h3-10,20,26H,2,11-16H2,1H3.
What are the key properties of [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 447.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 46596156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).