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

C11H19NO2 — CID 114390148

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C11H19NO2/c1-3-4-11(13)12-7-5-10(6-8-12)9-14-2/h5H,3-4,6-9H2,1-2H3
InChIKeyJCSBNRIYFRYQAV-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds4

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

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114390148) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114390148
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C11H19NO2/c1-3-4-11(13)12-7-5-10(6-8-12)9-14-2/h5H,3-4,6-9H2,1-2H3
InChIKeyJCSBNRIYFRYQAV-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
2,2,3,3-tetrafluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 113586007
2,2,3,3,3-pentafluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114038258
2,2,2-trifluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114413635
tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 114393268
1,4-diethyl-3-[(Z)-3-methoxyprop-1-enyl]-2H-pyrrol-5-one
CID 126748481
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2,2-dimethylpropanamide
CID 130973897
3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
CID 146290009
4-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
CID 146290012
2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
CID 153380642
methyl 5-ethyl-6-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11845726
2-hydroxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 103430566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114390148) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CCCC(=O)N1CC=C(COC)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is JCSBNRIYFRYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-11(13)12-7-5-10(6-8-12)9-14-2/h5H,3-4,6-9H2,1-2H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114390148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).