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

C12H22N2O2 — CID 114409707

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H22N2O2/c1-13-7-3-4-12(15)14-8-5-11(6-9-14)10-16-2/h5,13H,3-4,6-10H2,1-2H3
InChIKeyZELRRFSLZQCPJQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds6

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

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 114409707) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one
PubChem CID114409707
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H22N2O2/c1-13-7-3-4-12(15)14-8-5-11(6-9-14)10-16-2/h5,13H,3-4,6-10H2,1-2H3
InChIKeyZELRRFSLZQCPJQ-UHFFFAOYSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one (CID 114409707) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1CC=C(COC)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is ZELRRFSLZQCPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-13-7-3-4-12(15)14-8-5-11(6-9-14)10-16-2/h5,13H,3-4,6-10H2,1-2H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 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]-4-(methylamino)butan-1-one is sourced from PubChem (CID 114409707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).