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

C14H19BrN2O2 — CID 110885594

IUPAC1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-11(18)17-7-5-16(6-8-17)10-14(19)12-3-2-4-13(15)9-12/h2-4,9,14,19H,5-8,10H2,1H3
InChIKeyZBKITTIADCUQHN-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.65
Rot. Bonds3

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

1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone (PubChem CID 110885594) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
PubChem CID110885594
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-11(18)17-7-5-16(6-8-17)10-14(19)12-3-2-4-13(15)9-12/h2-4,9,14,19H,5-8,10H2,1H3
InChIKeyZBKITTIADCUQHN-UHFFFAOYSA-N
XLogP1.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
(1R)-1-(3-bromophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 95344285
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863
1-(3-bromophenyl)-2-[4-(dimethylamino)piperidin-1-yl]ethanol
CID 110898476
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanol
CID 110885591
1-[4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazin-1-yl]ethanone
CID 82135880
1-(3-bromophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]ethanol
CID 111490042
1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969248
1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 56686977
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone (CID 110885594) is 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
The InChIKey is ZBKITTIADCUQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11(18)17-7-5-16(6-8-17)10-14(19)12-3-2-4-13(15)9-12/h2-4,9,14,19H,5-8,10H2,1H3.
What are the key properties of 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone has a molecular weight of 327.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110885594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).