[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C17H23BrN2O3 — CID 78789266

IUPAC[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C17H23BrN2O3/c18-14-3-1-4-15(13-14)22-12-10-19-6-8-20(9-7-19)17(21)16-5-2-11-23-16/h1,3-4,13,16H,2,5-12H2
InChIKeyNRPBJCAOOCUFMO-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.15
Rot. Bonds5

About [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 78789266) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID78789266
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C17H23BrN2O3/c18-14-3-1-4-15(13-14)22-12-10-19-6-8-20(9-7-19)17(21)16-5-2-11-23-16/h1,3-4,13,16H,2,5-12H2
InChIKeyNRPBJCAOOCUFMO-UHFFFAOYSA-N
XLogP2.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 45224100
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60605667
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25326845

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 78789266) is [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(CCOc2cccc(Br)c2)CC1.
What is the InChIKey of [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is NRPBJCAOOCUFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c18-14-3-1-4-15(13-14)22-12-10-19-6-8-20(9-7-19)17(21)16-5-2-11-23-16/h1,3-4,13,16H,2,5-12H2.
What are the key properties of [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 383.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 78789266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).