2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

C13H24N2O3 — CID 114409887

IUPAC2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCOCCCC(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C13H24N2O3/c1-17-9-3-4-12(14)13(16)15-7-5-11(6-8-15)10-18-2/h5,12H,3-4,6-10,14H2,1-2H3
InChIKeyVSNRBNQPQJYLIE-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.55
Rot. Bonds7

About 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one

2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (PubChem CID 114409887) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
PubChem CID114409887
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
SMILESCOCCCC(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C13H24N2O3/c1-17-9-3-4-12(14)13(16)15-7-5-11(6-8-15)10-18-2/h5,12H,3-4,6-10,14H2,1-2H3
InChIKeyVSNRBNQPQJYLIE-UHFFFAOYSA-N
XLogP0.55
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one (CID 114409887) is 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is COCCCC(N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
The InChIKey is VSNRBNQPQJYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-17-9-3-4-12(14)13(16)15-7-5-11(6-8-15)10-18-2/h5,12H,3-4,6-10,14H2,1-2H3.
What are the key properties of 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one?
2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one has a molecular weight of 256.35 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 114409887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).