1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride

C19H26Cl3N3O2 — CID 14422863

IUPAC1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CCN1CCN(c2ccccn2)CC1)COc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O2.2ClH/c20-16-4-6-18(7-5-16)25-15-17(24)8-10-22-11-13-23(14-12-22)19-3-1-2-9-21-19;;/h1-7,9,17,24H,8,10-15H2;2*1H
InChIKeyFPKFILARFXPSJQ-UHFFFAOYSA-N
MW434.80 g/mol
LogP3.53
Rot. Bonds7

About 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride

1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride (PubChem CID 14422863) has the molecular formula C19H26Cl3N3O2 and a molecular weight of 434.80 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride
PubChem CID14422863
Molecular FormulaC19H26Cl3N3O2
Molecular Weight434.80 g/mol
Exact Mass433.11
IUPAC Name1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CCN1CCN(c2ccccn2)CC1)COc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O2.2ClH/c20-16-4-6-18(7-5-16)25-15-17(24)8-10-22-11-13-23(14-12-22)19-3-1-2-9-21-19;;/h1-7,9,17,24H,8,10-15H2;2*1H
InChIKeyFPKFILARFXPSJQ-UHFFFAOYSA-N
XLogP3.53
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride (CID 14422863) is 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride is Cl.Cl.OC(CCN1CCN(c2ccccn2)CC1)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
The InChIKey is FPKFILARFXPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.2ClH/c20-16-4-6-18(7-5-16)25-15-17(24)8-10-22-11-13-23(14-12-22)19-3-1-2-9-21-19;;/h1-7,9,17,24H,8,10-15H2;2*1H.
What are the key properties of 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride has a molecular weight of 434.80 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride is sourced from PubChem (CID 14422863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).