1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid

C17H23BrN2O7 — CID 2899203

IUPAC1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrN2O3.C2H2O4/c1-12(19)18-8-6-17(7-9-18)10-14(20)11-21-15-4-2-13(16)3-5-15;3-1(4)2(5)6/h2-5,14,20H,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLWYTUAVMEHVPDK-UHFFFAOYSA-N
MW447.28 g/mol
LogP0.51
Rot. Bonds5

About 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid

1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid (PubChem CID 2899203) has the molecular formula C17H23BrN2O7 and a molecular weight of 447.28 g/mol. Its IUPAC name is 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid
PubChem CID2899203
Molecular FormulaC17H23BrN2O7
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC Name1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrN2O3.C2H2O4/c1-12(19)18-8-6-17(7-9-18)10-14(20)11-21-15-4-2-13(16)3-5-15;3-1(4)2(5)6/h2-5,14,20H,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLWYTUAVMEHVPDK-UHFFFAOYSA-N
XLogP0.51
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(Morpholin-4-yl)-2-oxoethyl (4-bromophenoxy)acetate
CID 1505704
4-[2-(2-Bromophenoxy)ethyl]morpholine oxalate
CID 2847188
4-[5-(4-Bromophenoxy)pentyl]morpholine;oxalic acid
CID 16187884
1-[Bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol
CID 3309980
1-(4-Acetylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone
CID 2403087
1-[4-(4-Bromophenoxy)butyl]-4-methylpiperazine oxalate
CID 2884952
1-[2-(3-Bromophenoxy)ethyl]piperidine oxalate
CID 2924023
1-[2-(4-Bromophenoxy)ethyl]-3,5-dimethylpiperidine oxalate
CID 2934453
1-Methyl-4-piperidinyl (4-bromophenoxy)acetate hydrochloride
CID 2948449
1-(4-Bromophenoxy)-3-morpholinopropan-2-ol hydrochloride
CID 6603539
1-[2-(4-Bromophenoxy)ethoxy]-3-(piperidin-1-YL)propan-2-OL hydrochloride
CID 12005912
1-[2-(4-Bromophenoxy)ethoxy]-3-(4-methyl-1-piperazinyl)-2-propanol
CID 15944991

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid (CID 2899203) is 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid is CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is LWYTUAVMEHVPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3.C2H2O4/c1-12(19)18-8-6-17(7-9-18)10-14(20)11-21-15-4-2-13(16)3-5-15;3-1(4)2(5)6/h2-5,14,20H,6-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid?
1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 447.28 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 2899203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).