(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

C20H26BrN3O3 — CID 9498976

IUPAC(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESO[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26BrN3O3/c21-17-4-6-19(7-5-17)27-14-13-26-16-18(25)15-23-9-11-24(12-10-23)20-3-1-2-8-22-20/h1-8,18,25H,9-16H2/t18-/m1/s1
InChIKeyMPFOFCAAJQPJGC-GOSISDBHSA-N
MW436.35 g/mol
LogP2.42
Rot. Bonds9

About (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 9498976) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID9498976
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESO[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26BrN3O3/c21-17-4-6-19(7-5-17)27-14-13-26-16-18(25)15-23-9-11-24(12-10-23)20-3-1-2-8-22-20/h1-8,18,25H,9-16H2/t18-/m1/s1
InChIKeyMPFOFCAAJQPJGC-GOSISDBHSA-N
XLogP2.42
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 30837239
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 15945593
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867
1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 12005912
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (CID 9498976) is (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is O[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is MPFOFCAAJQPJGC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c21-17-4-6-19(7-5-17)27-14-13-26-16-18(25)15-23-9-11-24(12-10-23)20-3-1-2-8-22-20/h1-8,18,25H,9-16H2/t18-/m1/s1.
What are the key properties of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 436.35 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 9498976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).