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

C12H22N2O2 — CID 114409875

IUPAC1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone
SMILESCCCNCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H22N2O2/c1-3-6-13-9-12(15)14-7-4-11(5-8-14)10-16-2/h4,13H,3,5-10H2,1-2H3
InChIKeyLWWBAEBWYQIXMJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds6

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

1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone (PubChem CID 114409875) 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]-2-(propylamino)ethanone.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone
PubChem CID114409875
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone
SMILESCCCNCC(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H22N2O2/c1-3-6-13-9-12(15)14-7-4-11(5-8-14)10-16-2/h4,13H,3,5-10H2,1-2H3
InChIKeyLWWBAEBWYQIXMJ-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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Related Compounds

2-amino-3,3,3-trifluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113581445
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114409782
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-methylpropanamide
CID 58548429
N-(3,6-dihydro-2H-pyran-4-ylmethyl)acetamide
CID 70641338
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
CID 104921251
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921252
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104921258
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921263
(2S)-2-amino-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 104921264
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
CID 104921266
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104921267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone?
The IUPAC name of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone (CID 114409875) is 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone.
What is the SMILES notation for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone?
The canonical SMILES for 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone is CCCNCC(=O)N1CC=C(COC)CC1.
What is the InChIKey of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone?
The InChIKey is LWWBAEBWYQIXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-6-13-9-12(15)14-7-4-11(5-8-14)10-16-2/h4,13H,3,5-10H2,1-2H3.
What are the key properties of 1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone?
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(propylamino)ethanone 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]-2-(propylamino)ethanone is sourced from PubChem (CID 114409875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).