1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

C20H27N3O2 — CID 2882497

IUPAC1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H27N3O2/c1-16-6-5-7-17(2)20(16)25-15-18(24)14-22-10-12-23(13-11-22)19-8-3-4-9-21-19/h3-9,18,24H,10-15H2,1-2H3
InChIKeyYGDYXSFIXQOAIE-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.26
Rot. Bonds6

About 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 2882497) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID2882497
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H27N3O2/c1-16-6-5-7-17(2)20(16)25-15-18(24)14-22-10-12-23(13-11-22)19-8-3-4-9-21-19/h3-9,18,24H,10-15H2,1-2H3
InChIKeyYGDYXSFIXQOAIE-UHFFFAOYSA-N
XLogP2.26
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (CID 2882497) is 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is Cc1cccc(C)c1OCC(O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is YGDYXSFIXQOAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16-6-5-7-17(2)20(16)25-15-18(24)14-22-10-12-23(13-11-22)19-8-3-4-9-21-19/h3-9,18,24H,10-15H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?
1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 341.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 2882497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).