1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride

C22H30Cl2N2O3 — CID 2966841

IUPAC1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
SMILESCC(=O)c1ccccc1OCC(O)CN1CCN(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H28N2O3.2ClH/c1-18(25)21-9-5-6-10-22(21)27-17-20(26)16-24-13-11-23(12-14-24)15-19-7-3-2-4-8-19;;/h2-10,20,26H,11-17H2,1H3;2*1H
InChIKeyCOEXOVWRHVHINU-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride

1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride (PubChem CID 2966841) has the molecular formula C22H30Cl2N2O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
PubChem CID2966841
Molecular FormulaC22H30Cl2N2O3
Molecular Weight441.40 g/mol
Exact Mass440.16
IUPAC Name1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
SMILESCC(=O)c1ccccc1OCC(O)CN1CCN(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H28N2O3.2ClH/c1-18(25)21-9-5-6-10-22(21)27-17-20(26)16-24-13-11-23(12-14-24)15-19-7-3-2-4-8-19;;/h2-10,20,26H,11-17H2,1H3;2*1H
InChIKeyCOEXOVWRHVHINU-UHFFFAOYSA-N
XLogP3.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 73355762
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
CID 30687450
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2R)-butan-2-yl]phenoxy]propan-2-ol
CID 30687421
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride?
The IUPAC name of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride (CID 2966841) is 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride is CC(=O)c1ccccc1OCC(O)CN1CCN(Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride?
The InChIKey is COEXOVWRHVHINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.2ClH/c1-18(25)21-9-5-6-10-22(21)27-17-20(26)16-24-13-11-23(12-14-24)15-19-7-3-2-4-8-19;;/h2-10,20,26H,11-17H2,1H3;2*1H.
What are the key properties of 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride?
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride is sourced from PubChem (CID 2966841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).