1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

C20H28ClN3O2 — CID 23723877

IUPAC1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-2-17-6-8-19(9-7-17)25-16-18(24)15-22-11-13-23(14-12-22)20-5-3-4-10-21-20;/h3-10,18,24H,2,11-16H2,1H3;1H
InChIKeyNBMVIYBLKLLBQK-UHFFFAOYSA-N
MW377.92 g/mol
LogP2.63
Rot. Bonds7

About 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 23723877) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID23723877
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-2-17-6-8-19(9-7-17)25-16-18(24)15-22-11-13-23(14-12-22)20-5-3-4-10-21-20;/h3-10,18,24H,2,11-16H2,1H3;1H
InChIKeyNBMVIYBLKLLBQK-UHFFFAOYSA-N
XLogP2.63
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 23723877) is 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is CCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.
What is the InChIKey of 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is NBMVIYBLKLLBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.ClH/c1-2-17-6-8-19(9-7-17)25-16-18(24)15-22-11-13-23(14-12-22)20-5-3-4-10-21-20;/h3-10,18,24H,2,11-16H2,1H3;1H.
What are the key properties of 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 377.92 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 23723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).