1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride

C21H30Cl2N2O2 — CID 18593233

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-18-7-9-21(10-8-18)25-17-20(24)16-23-13-11-22(12-14-23)15-19-5-3-2-4-6-19;;/h2-10,20,24H,11-17H2,1H3;2*1H
InChIKeyYYAUETZLVXEEEU-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.40
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride

1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride (PubChem CID 18593233) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
PubChem CID18593233
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-18-7-9-21(10-8-18)25-17-20(24)16-23-13-11-22(12-14-23)15-19-5-3-2-4-6-19;;/h2-10,20,24H,11-17H2,1H3;2*1H
InChIKeyYYAUETZLVXEEEU-UHFFFAOYSA-N
XLogP3.40
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
(2R)-1-[4-[(1-benzylimidazol-2-yl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 122591289
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-benzylpiperazin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol dichloride
CID 21237751
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride (CID 18593233) is 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride is Cc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
The InChIKey is YYAUETZLVXEEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-18-7-9-21(10-8-18)25-17-20(24)16-23-13-11-22(12-14-23)15-19-5-3-2-4-6-19;;/h2-10,20,24H,11-17H2,1H3;2*1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride?
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 18593233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).