1-benzyl-3,3-dimethoxypiperidin-4-one

C14H19NO3 — CID 66780961

IUPAC1-benzyl-3,3-dimethoxypiperidin-4-one
SMILESCOC1(OC)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C14H19NO3/c1-17-14(18-2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyPGOHOWWQLDNIES-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.45
Rot. Bonds4

About 1-benzyl-3,3-dimethoxypiperidin-4-one

1-benzyl-3,3-dimethoxypiperidin-4-one (PubChem CID 66780961) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethoxypiperidin-4-one.

Molecular Properties

Compound Name1-benzyl-3,3-dimethoxypiperidin-4-one
PubChem CID66780961
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-benzyl-3,3-dimethoxypiperidin-4-one
SMILESCOC1(OC)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C14H19NO3/c1-17-14(18-2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyPGOHOWWQLDNIES-UHFFFAOYSA-N
XLogP1.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3,3-difluoropiperidin-4-one;hydrate
CID 138393770
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
1-benzyl-3,3-bis(prop-2-enyl)piperidin-4-one
CID 69094065
1-benzyl-3-methyl-3-(3-oxobutyl)piperidin-4-one
CID 67096752
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 23366884
1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid
CID 100959474
(1-benzyl-3-methoxypyrrolidin-3-yl)methanol
CID 19382171
1-benzylpiperidin-4-one;butane
CID 70571840
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
1-benzyl-3-methoxypyrrolidine-3-carbonitrile
CID 19382157
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
6-benzyl-3,4,5,7-tetrahydro-1H-pyrrolo[2,3-c]pyridin-2-one;ethane
CID 144859798

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dimethoxypiperidin-4-one?
The IUPAC name of 1-benzyl-3,3-dimethoxypiperidin-4-one (CID 66780961) is 1-benzyl-3,3-dimethoxypiperidin-4-one.
What is the SMILES notation for 1-benzyl-3,3-dimethoxypiperidin-4-one?
The canonical SMILES for 1-benzyl-3,3-dimethoxypiperidin-4-one is COC1(OC)CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-3,3-dimethoxypiperidin-4-one?
The InChIKey is PGOHOWWQLDNIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-14(18-2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dimethoxypiperidin-4-one?
1-benzyl-3,3-dimethoxypiperidin-4-one has a molecular weight of 249.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethoxypiperidin-4-one is sourced from PubChem (CID 66780961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).