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

C12H22N2O3 — CID 103156818

IUPAC4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCOCC1=CCN(C(=O)CC(CN)OC)CC1
InChIInChI=1S/C12H22N2O3/c1-16-9-10-3-5-14(6-4-10)12(15)7-11(8-13)17-2/h3,11H,4-9,13H2,1-2H3
InChIKeyZCGMXFZQUCTAAM-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.16
Rot. Bonds6

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

4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 103156818) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID103156818
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCOCC1=CCN(C(=O)CC(CN)OC)CC1
InChIInChI=1S/C12H22N2O3/c1-16-9-10-3-5-14(6-4-10)12(15)7-11(8-13)17-2/h3,11H,4-9,13H2,1-2H3
InChIKeyZCGMXFZQUCTAAM-UHFFFAOYSA-N
XLogP0.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 103156818) is 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is COCC1=CCN(C(=O)CC(CN)OC)CC1.
What is the InChIKey of 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is ZCGMXFZQUCTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-16-9-10-3-5-14(6-4-10)12(15)7-11(8-13)17-2/h3,11H,4-9,13H2,1-2H3.
What are the key properties of 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 242.32 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 103156818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).