1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride

C20H28Cl3N3O2 — CID 14422856

IUPAC1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride
SMILESCc1cc(OCC(O)CCN2CCN(c3ccccn3)CC2)ccc1Cl.Cl.Cl
InChIInChI=1S/C20H26ClN3O2.2ClH/c1-16-14-18(5-6-19(16)21)26-15-17(25)7-9-23-10-12-24(13-11-23)20-4-2-3-8-22-20;;/h2-6,8,14,17,25H,7,9-13,15H2,1H3;2*1H
InChIKeyBCAUMZSJUFRCFD-UHFFFAOYSA-N
MW448.82 g/mol
LogP3.84
Rot. Bonds7

About 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride

1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride (PubChem CID 14422856) has the molecular formula C20H28Cl3N3O2 and a molecular weight of 448.82 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride
PubChem CID14422856
Molecular FormulaC20H28Cl3N3O2
Molecular Weight448.82 g/mol
Exact Mass447.12
IUPAC Name1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride
SMILESCc1cc(OCC(O)CCN2CCN(c3ccccn3)CC2)ccc1Cl.Cl.Cl
InChIInChI=1S/C20H26ClN3O2.2ClH/c1-16-14-18(5-6-19(16)21)26-15-17(25)7-9-23-10-12-24(13-11-23)20-4-2-3-8-22-20;;/h2-6,8,14,17,25H,7,9-13,15H2,1H3;2*1H
InChIKeyBCAUMZSJUFRCFD-UHFFFAOYSA-N
XLogP3.84
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride (CID 14422856) is 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride is Cc1cc(OCC(O)CCN2CCN(c3ccccn3)CC2)ccc1Cl.Cl.Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
The InChIKey is BCAUMZSJUFRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.2ClH/c1-16-14-18(5-6-19(16)21)26-15-17(25)7-9-23-10-12-24(13-11-23)20-4-2-3-8-22-20;;/h2-6,8,14,17,25H,7,9-13,15H2,1H3;2*1H.
What are the key properties of 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride?
1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride has a molecular weight of 448.82 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol;dihydrochloride is sourced from PubChem (CID 14422856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).