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

C12H20N2O2 — CID 114409690

IUPAC2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one
SMILESC=CCC(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H20N2O2/c1-3-4-11(13)12(15)14-7-5-10(6-8-14)9-16-2/h3,5,11H,1,4,6-9,13H2,2H3
InChIKeyYBGYHMIQUZUAKS-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.69
Rot. Bonds5

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

2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one (PubChem CID 114409690) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one
PubChem CID114409690
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one
SMILESC=CCC(N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C12H20N2O2/c1-3-4-11(13)12(15)14-7-5-10(6-8-14)9-16-2/h3,5,11H,1,4,6-9,13H2,2H3
InChIKeyYBGYHMIQUZUAKS-UHFFFAOYSA-N
XLogP0.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2S,5R)-5-(allyloxyamino)-4-(methoxymethyl)-1,2,5,6-tetrahydropyridine-2-carboxamide
CID 89851857
6-Methoxy-2-(propanoylamino)hex-4-enamide
CID 90723504
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
(E,2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
CID 153306836
(E,2S)-2-acetamido-N-(2-methylpropyl)-6-propoxyhex-4-enamide
CID 156566769
(E,2S)-2-acetamido-6-ethoxy-N-(2-methylpropyl)hex-4-enamide
CID 156566771
(2S)-2-acetamido-6-(2-methylpropoxy)-N-(2-methylpropyl)hex-4-enamide
CID 159604918
(E,2S)-2-acetamido-6-ethoxy-N-ethyl-N-methylhex-4-enamide
CID 168939133

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one?
The IUPAC name of 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one (CID 114409690) is 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one?
The canonical SMILES for 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one is C=CCC(N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one?
The InChIKey is YBGYHMIQUZUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-4-11(13)12(15)14-7-5-10(6-8-14)9-16-2/h3,5,11H,1,4,6-9,13H2,2H3.
What are the key properties of 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one?
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 114409690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).