1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one

C17H23NO5 — CID 53440296

IUPAC1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one
SMILESCOc1cc(CCC(=O)N2CCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3
InChIKeyOTBKATNIYSZVJP-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.18
Rot. Bonds6

About 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one

1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one (PubChem CID 53440296) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one
PubChem CID53440296
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one
SMILESCOc1cc(CCC(=O)N2CCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3
InChIKeyOTBKATNIYSZVJP-UHFFFAOYSA-N
XLogP2.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
The IUPAC name of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one (CID 53440296) is 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one.
What is the SMILES notation for 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
The canonical SMILES for 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one is COc1cc(CCC(=O)N2CCCCC2=O)cc(OC)c1OC.
What is the InChIKey of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
The InChIKey is OTBKATNIYSZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one?
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one has a molecular weight of 321.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidin-2-one is sourced from PubChem (CID 53440296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).