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

C12H21NO3 — CID 104919714

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H21NO3/c1-3-8-16-10-12(14)13-6-4-11(5-7-13)9-15-2/h4H,3,5-10H2,1-2H3
InChIKeyOWEPWJMIRCXFDV-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.22
Rot. Bonds6

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

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone (PubChem CID 104919714) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone
PubChem CID104919714
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H21NO3/c1-3-8-16-10-12(14)13-6-4-11(5-7-13)9-15-2/h4H,3,5-10H2,1-2H3
InChIKeyOWEPWJMIRCXFDV-UHFFFAOYSA-N
XLogP1.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)ethanone
CID 59091848
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-(2-methoxyethoxy)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 103852164
1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone
CID 103852184
2-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 104919712
2-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316924
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-propoxyethanone
CID 106316926
2-ethoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316928
2-(2-methoxyethoxy)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316929
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-yloxyethanone
CID 106316933

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone (CID 104919714) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CC=C(COC)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone?
The InChIKey is OWEPWJMIRCXFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-8-16-10-12(14)13-6-4-11(5-7-13)9-15-2/h4H,3,5-10H2,1-2H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone has a molecular weight of 227.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 104919714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).