3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione

C13H14N2O3 — CID 57094997

IUPAC3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione
SMILESO=C=C(Cc1ccccn1)C(=O)N1CCOCC1
InChIInChI=1S/C13H14N2O3/c16-10-11(9-12-3-1-2-4-14-12)13(17)15-5-7-18-8-6-15/h1-4H,5-9H2
InChIKeyAPBIYXQFRFWURM-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.24
Rot. Bonds3

About 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione

3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione (PubChem CID 57094997) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione.

Molecular Properties

Compound Name3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione
PubChem CID57094997
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione
SMILESO=C=C(Cc1ccccn1)C(=O)N1CCOCC1
InChIInChI=1S/C13H14N2O3/c16-10-11(9-12-3-1-2-4-14-12)13(17)15-5-7-18-8-6-15/h1-4H,5-9H2
InChIKeyAPBIYXQFRFWURM-UHFFFAOYSA-N
XLogP0.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 91797332
2,2-dimethyl-3-morpholin-4-yl-3-oxo-N-(pyridin-2-ylmethyl)propanamide
CID 108959830
morpholin-4-yl-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97450345
N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]morpholine-4-carboxamide
CID 175649113
1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 33236750
2-[2-methyl-5-(pyridin-2-ylmethyl)anilino]-1-morpholin-4-ylpropan-1-one
CID 167964780
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide
CID 57265204
4-(2-pyridin-2-ylacetyl)piperazin-2-one
CID 62850564
[4-methyl-2-(2-pyridin-2-ylethyl)-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 110389286
1-[(6S)-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97495173
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450463

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione?
The IUPAC name of 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione (CID 57094997) is 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione.
What is the SMILES notation for 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione?
The canonical SMILES for 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione is O=C=C(Cc1ccccn1)C(=O)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione?
The InChIKey is APBIYXQFRFWURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-10-11(9-12-3-1-2-4-14-12)13(17)15-5-7-18-8-6-15/h1-4H,5-9H2.
What are the key properties of 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione?
3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione has a molecular weight of 246.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione is sourced from PubChem (CID 57094997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).