propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride

C24H31ClN2O5 — CID 6602938

IUPACpropyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-2-16-30-24(29)20-8-10-22(11-9-20)31-18-21(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19;/h3-11,21,27H,2,12-18H2,1H3;1H
InChIKeyVTHAGHFJGAJMLP-UHFFFAOYSA-N
MW462.97 g/mol
LogP2.87
Rot. Bonds9

About propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride

propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride (PubChem CID 6602938) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride.

Molecular Properties

Compound Namepropyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride
PubChem CID6602938
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Namepropyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride
SMILESCCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-2-16-30-24(29)20-8-10-22(11-9-20)31-18-21(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19;/h3-11,21,27H,2,12-18H2,1H3;1H
InChIKeyVTHAGHFJGAJMLP-UHFFFAOYSA-N
XLogP2.87
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride?
The IUPAC name of propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride (CID 6602938) is propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride.
What is the SMILES notation for propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride?
The canonical SMILES for propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride is CCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride?
The InChIKey is VTHAGHFJGAJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5.ClH/c1-2-16-30-24(29)20-8-10-22(11-9-20)31-18-21(27)17-25-12-14-26(15-13-25)23(28)19-6-4-3-5-7-19;/h3-11,21,27H,2,12-18H2,1H3;1H.
What are the key properties of propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride?
propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride has a molecular weight of 462.97 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropoxy]benzoate;hydrochloride is sourced from PubChem (CID 6602938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).