[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride

C25H33ClN2O5 — CID 54606878

IUPAC[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride
SMILESCCC(=O)c1ccc(OCC(CN2CCN(c3ccccc3OC)CC2)OC(C)=O)cc1.Cl
InChIInChI=1S/C25H32N2O5.ClH/c1-4-24(29)20-9-11-21(12-10-20)31-18-22(32-19(2)28)17-26-13-15-27(16-14-26)23-7-5-6-8-25(23)30-3;/h5-12,22H,4,13-18H2,1-3H3;1H
InChIKeyZJLJERBDOJOJLC-UHFFFAOYSA-N
MW477.00 g/mol
LogP3.84
Rot. Bonds10

About [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride

[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride (PubChem CID 54606878) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride
PubChem CID54606878
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Name[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride
SMILESCCC(=O)c1ccc(OCC(CN2CCN(c3ccccc3OC)CC2)OC(C)=O)cc1.Cl
InChIInChI=1S/C25H32N2O5.ClH/c1-4-24(29)20-9-11-21(12-10-20)31-18-22(32-19(2)28)17-26-13-15-27(16-14-26)23-7-5-6-8-25(23)30-3;/h5-12,22H,4,13-18H2,1-3H3;1H
InChIKeyZJLJERBDOJOJLC-UHFFFAOYSA-N
XLogP3.84
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride?
The IUPAC name of [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride (CID 54606878) is [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride.
What is the SMILES notation for [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride?
The canonical SMILES for [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride is CCC(=O)c1ccc(OCC(CN2CCN(c3ccccc3OC)CC2)OC(C)=O)cc1.Cl.
What is the InChIKey of [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride?
The InChIKey is ZJLJERBDOJOJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5.ClH/c1-4-24(29)20-9-11-21(12-10-20)31-18-22(32-19(2)28)17-26-13-15-27(16-14-26)23-7-5-6-8-25(23)30-3;/h5-12,22H,4,13-18H2,1-3H3;1H.
What are the key properties of [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride?
[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propanoylphenoxy)propan-2-yl] acetate;hydrochloride is sourced from PubChem (CID 54606878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).