2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid

C14H19BrN2O3 — CID 43521824

IUPAC2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O3/c15-12-1-3-13(4-2-12)20-10-9-16-5-7-17(8-6-16)11-14(18)19/h1-4H,5-11H2,(H,18,19)
InChIKeyQPQJVSZNJYSOTB-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.53
Rot. Bonds6

About 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid

2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid (PubChem CID 43521824) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
PubChem CID43521824
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O3/c15-12-1-3-13(4-2-12)20-10-9-16-5-7-17(8-6-16)11-14(18)19/h1-4H,5-11H2,(H,18,19)
InChIKeyQPQJVSZNJYSOTB-UHFFFAOYSA-N
XLogP1.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
CID 8591809
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]methanol
CID 60768272
phenyl 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetate
CID 59382148
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 90643655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid (CID 43521824) is 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is QPQJVSZNJYSOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-1-3-13(4-2-12)20-10-9-16-5-7-17(8-6-16)11-14(18)19/h1-4H,5-11H2,(H,18,19).
What are the key properties of 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 343.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).