1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one

C15H21NO3 — CID 117012812

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
SMILESCOc1ccc(CCN2CCCC(=O)C2)cc1OC
InChIInChI=1S/C15H21NO3/c1-18-14-6-5-12(10-15(14)19-2)7-9-16-8-3-4-13(17)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyTXUAISIEHNXYIQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one

1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one (PubChem CID 117012812) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
PubChem CID117012812
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
SMILESCOc1ccc(CCN2CCCC(=O)C2)cc1OC
InChIInChI=1S/C15H21NO3/c1-18-14-6-5-12(10-15(14)19-2)7-9-16-8-3-4-13(17)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyTXUAISIEHNXYIQ-UHFFFAOYSA-N
XLogP1.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methoxyphenyl)ethyl]piperidin-3-one
CID 83824146
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
2-(3,4-dimethoxyphenyl)-N-methyl-N-[[3-(2-piperidin-1-ylethyl)phenyl]methyl]ethanamine
CID 71034554
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113074544
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one (CID 117012812) is 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one is COc1ccc(CCN2CCCC(=O)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one?
The InChIKey is TXUAISIEHNXYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-14-6-5-12(10-15(14)19-2)7-9-16-8-3-4-13(17)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one is sourced from PubChem (CID 117012812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).