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

C20H26BrN3O3 — CID 30837239

IUPAC(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESO[C@H](COCCOc1ccccc1Br)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26BrN3O3/c21-18-5-1-2-6-19(18)27-14-13-26-16-17(25)15-23-9-11-24(12-10-23)20-7-3-4-8-22-20/h1-8,17,25H,9-16H2/t17-/m0/s1
InChIKeyOAHSZTWEMLTVNJ-KRWDZBQOSA-N
MW436.35 g/mol
LogP2.42
Rot. Bonds9

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

(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 30837239) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID30837239
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESO[C@H](COCCOc1ccccc1Br)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26BrN3O3/c21-18-5-1-2-6-19(18)27-14-13-26-16-17(25)15-23-9-11-24(12-10-23)20-7-3-4-8-22-20/h1-8,17,25H,9-16H2/t17-/m0/s1
InChIKeyOAHSZTWEMLTVNJ-KRWDZBQOSA-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-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 9498976
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
(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
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424701
1-(2,4-dichlorophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2918767
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859425
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (CID 30837239) is (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is O[C@H](COCCOc1ccccc1Br)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is OAHSZTWEMLTVNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c21-18-5-1-2-6-19(18)27-14-13-26-16-17(25)15-23-9-11-24(12-10-23)20-7-3-4-8-22-20/h1-8,17,25H,9-16H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
(2S)-1-[2-(2-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 (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 30837239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).