acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one

C24H31NO7 — CID 2869400

IUPACacetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one
SMILESCC(=O)O.COc1ccc(OC)c(C2CC(=O)C(C)C(c3cc(OC)ccc3OC)N2)c1
InChIInChI=1S/C22H27NO5.C2H4O2/c1-13-19(24)12-18(16-10-14(25-2)6-8-20(16)27-4)23-22(13)17-11-15(26-3)7-9-21(17)28-5;1-2(3)4/h6-11,13,18,22-23H,12H2,1-5H3;1H3,(H,3,4)
InChIKeySAZKKAAAPWNBGG-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.79
Rot. Bonds6

About acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one

acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one (PubChem CID 2869400) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Nameacetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one
PubChem CID2869400
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Nameacetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one
SMILESCC(=O)O.COc1ccc(OC)c(C2CC(=O)C(C)C(c3cc(OC)ccc3OC)N2)c1
InChIInChI=1S/C22H27NO5.C2H4O2/c1-13-19(24)12-18(16-10-14(25-2)6-8-20(16)27-4)23-22(13)17-11-15(26-3)7-9-21(17)28-5;1-2(3)4/h6-11,13,18,22-23H,12H2,1-5H3;1H3,(H,3,4)
InChIKeySAZKKAAAPWNBGG-UHFFFAOYSA-N
XLogP3.79
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one?
The IUPAC name of acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one (CID 2869400) is acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one.
What is the SMILES notation for acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one?
The canonical SMILES for acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one is CC(=O)O.COc1ccc(OC)c(C2CC(=O)C(C)C(c3cc(OC)ccc3OC)N2)c1.
What is the InChIKey of acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one?
The InChIKey is SAZKKAAAPWNBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5.C2H4O2/c1-13-19(24)12-18(16-10-14(25-2)6-8-20(16)27-4)23-22(13)17-11-15(26-3)7-9-21(17)28-5;1-2(3)4/h6-11,13,18,22-23H,12H2,1-5H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one?
acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one has a molecular weight of 445.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,6-bis(2,5-dimethoxyphenyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 2869400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).