2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one

C12H21NO3 — CID 104919712

IUPAC2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
SMILESCOCC1=CCN(C(=O)C(C)(C)OC)CC1
InChIInChI=1S/C12H21NO3/c1-12(2,16-4)11(14)13-7-5-10(6-8-13)9-15-3/h5H,6-9H2,1-4H3
InChIKeyXCACOSGJKSIJMH-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.22
Rot. Bonds4

About 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one

2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one (PubChem CID 104919712) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
PubChem CID104919712
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
SMILESCOCC1=CCN(C(=O)C(C)(C)OC)CC1
InChIInChI=1S/C12H21NO3/c1-12(2,16-4)11(14)13-7-5-10(6-8-13)9-15-3/h5H,6-9H2,1-4H3
InChIKeyXCACOSGJKSIJMH-UHFFFAOYSA-N
XLogP1.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 70641609
ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 155686624
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102656646
2-hydroxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 103430566
2-methoxy-2-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 103852159
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone
CID 104919714
3-amino-2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 106113959
2-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106316927
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106316940
2-methoxy-2-methyl-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106316948
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 113578551
2-(2-methoxyethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113578557

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one (CID 104919712) is 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one is COCC1=CCN(C(=O)C(C)(C)OC)CC1.
What is the InChIKey of 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one?
The InChIKey is XCACOSGJKSIJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,16-4)11(14)13-7-5-10(6-8-13)9-15-3/h5H,6-9H2,1-4H3.
What are the key properties of 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one?
2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one has a molecular weight of 227.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 104919712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).