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

C15H21NO3 — CID 82024193

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
SMILESCOc1ccc(C(C)N2CCC(=O)CC2)cc1OC
InChIInChI=1S/C15H21NO3/c1-11(16-8-6-13(17)7-9-16)12-4-5-14(18-2)15(10-12)19-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGIJMQTKYCUPNGU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.43
Rot. Bonds4

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

1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one (PubChem CID 82024193) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
PubChem CID82024193
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
SMILESCOc1ccc(C(C)N2CCC(=O)CC2)cc1OC
InChIInChI=1S/C15H21NO3/c1-11(16-8-6-13(17)7-9-16)12-4-5-14(18-2)15(10-12)19-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGIJMQTKYCUPNGU-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
1-[1-(4-iodophenyl)ethyl]piperidin-4-one
CID 131422782
1-[1-(3,4-dimethoxyphenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 115299885
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051143
2-methoxy-4-(1-piperidin-1-ylethyl)phenol
CID 82977006
1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-3-one
CID 66242832
1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
CID 171281064
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
2-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288751
4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742349
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376854

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one (CID 82024193) is 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one is COc1ccc(C(C)N2CCC(=O)CC2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one?
The InChIKey is GIJMQTKYCUPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(16-8-6-13(17)7-9-16)12-4-5-14(18-2)15(10-12)19-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one?
1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one has a molecular weight of 263.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one is sourced from PubChem (CID 82024193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).