[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate

C26H31NO5 — CID 55417151

IUPAC[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31NO5/c1-3-24(28)22-9-11-23(12-10-22)31-18-25(29)32-19(2)26(30)27-15-13-21(14-16-27)17-20-7-5-4-6-8-20/h4-12,19,21H,3,13-18H2,1-2H3
InChIKeyXGFJNPDSQZZTBG-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.07
Rot. Bonds9

About [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 55417151) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID55417151
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31NO5/c1-3-24(28)22-9-11-23(12-10-22)31-18-25(29)32-19(2)26(30)27-15-13-21(14-16-27)17-20-7-5-4-6-8-20/h4-12,19,21H,3,13-18H2,1-2H3
InChIKeyXGFJNPDSQZZTBG-UHFFFAOYSA-N
XLogP4.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525865
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
(1-oxo-1-phenylpropan-2-yl) 2-(4-propanoylphenoxy)acetate
CID 55318248
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 8925521
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 55425172
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(4-phenylmethoxyphenoxy)acetate
CID 55317024
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
(2S)-1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100522778
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064197
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326463
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 55417151) is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is XGFJNPDSQZZTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-3-24(28)22-9-11-23(12-10-22)31-18-25(29)32-19(2)26(30)27-15-13-21(14-16-27)17-20-7-5-4-6-8-20/h4-12,19,21H,3,13-18H2,1-2H3.
What are the key properties of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 437.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 55417151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).