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

C12H22N2O3 — CID 114409902

IUPAC2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCOCCC(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H22N2O3/c1-16-8-5-11(13)12(15)14-6-3-10(4-7-14)9-17-2/h3,11H,4-9,13H2,1-2H3
InChIKeyKVUPCTGRRYGUTP-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.16
Rot. Bonds6

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

2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114409902) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114409902
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCOCCC(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H22N2O3/c1-16-8-5-11(13)12(15)14-6-3-10(4-7-14)9-17-2/h3,11H,4-9,13H2,1-2H3
InChIKeyKVUPCTGRRYGUTP-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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Related Compounds

2-amino-3,3,3-trifluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113581445
2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489930
(2S,5R)-5-(allyloxyamino)-4-(methoxymethyl)-1,2,5,6-tetrahydropyridine-2-carboxamide
CID 89851857
4-(Methoxymethyl)-3-(prop-2-enoxyamino)-1,2,3,6-tetrahydropyridine-6-carboxamide
CID 123168175
2-[1-formyl-4-(methoxymethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridin-6-yl]acetamide
CID 123484576
(6S)-4-(methoxymethyl)-3-(prop-2-enoxyamino)-1,2,3,6-tetrahydropyridine-6-carboxamide
CID 132264899
(2S)-2-amino-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3-dimethylbutanamide
CID 143023877
(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
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one
CID 104921254
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114409902) is 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is COCCC(N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is KVUPCTGRRYGUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-16-8-5-11(13)12(15)14-6-3-10(4-7-14)9-17-2/h3,11H,4-9,13H2,1-2H3.
What are the key properties of 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
2-amino-4-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 2-amino-4-methoxy-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114409902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).