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

C25H31NO5 — CID 55425172

IUPAC[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC(C)C(=O)N2CCC(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C25H31NO5/c1-18(31-24(27)16-21-9-10-22(29-2)17-23(21)30-3)25(28)26-13-11-20(12-14-26)15-19-7-5-4-6-8-19/h4-10,17-18,20H,11-16H2,1-3H3
InChIKeyVMHSLSJKHHAOIM-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.66
Rot. Bonds8

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

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate (PubChem CID 55425172) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
PubChem CID55425172
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC(C)C(=O)N2CCC(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C25H31NO5/c1-18(31-24(27)16-21-9-10-22(29-2)17-23(21)30-3)25(28)26-13-11-20(12-14-26)15-19-7-5-4-6-8-19/h4-10,17-18,20H,11-16H2,1-3H3
InChIKeyVMHSLSJKHHAOIM-UHFFFAOYSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741057
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 31883866
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417151
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9029412
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(2S)-1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100522778
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-phenylacetate
CID 55526251
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064197

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate?
The IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate (CID 55425172) is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate?
The canonical SMILES for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OC(C)C(=O)N2CCC(Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate?
The InChIKey is VMHSLSJKHHAOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-18(31-24(27)16-21-9-10-22(29-2)17-23(21)30-3)25(28)26-13-11-20(12-14-26)15-19-7-5-4-6-8-19/h4-10,17-18,20H,11-16H2,1-3H3.
What are the key properties of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate?
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate has a molecular weight of 425.53 g/mol, XLogP of 3.66, 8 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-(2,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 55425172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).