1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one

C13H18N2O — CID 54421976

IUPAC1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
SMILESCC(C)C(=O)C(=CN(C)C)c1ccncc1
InChIInChI=1S/C13H18N2O/c1-10(2)13(16)12(9-15(3)4)11-5-7-14-8-6-11/h5-10H,1-4H3
InChIKeyWBLINNRMJUHAIR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.21
Rot. Bonds4

About 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one

1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one (PubChem CID 54421976) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one.

Molecular Properties

Compound Name1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
PubChem CID54421976
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
SMILESCC(C)C(=O)C(=CN(C)C)c1ccncc1
InChIInChI=1S/C13H18N2O/c1-10(2)13(16)12(9-15(3)4)11-5-7-14-8-6-11/h5-10H,1-4H3
InChIKeyWBLINNRMJUHAIR-UHFFFAOYSA-N
XLogP2.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate
CID 74062379
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
4-(dimethylamino)-3-pyridazin-4-ylbut-3-en-2-one
CID 123292809
(Z)-3-(dimethylamino)-1-pyridin-4-ylbut-2-en-1-one
CID 1480024
[(Z)-3-(dimethylamino)-2-pyridin-4-ylprop-2-enylidene]-dimethylazanium;chloride;hydrochloride
CID 12875892
(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
CID 86316487
1-pyridin-4-ylbut-2-en-1-one
CID 86070863
(E)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enoic acid
CID 166747684

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one?
The IUPAC name of 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one (CID 54421976) is 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one.
What is the SMILES notation for 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one?
The canonical SMILES for 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one is CC(C)C(=O)C(=CN(C)C)c1ccncc1.
What is the InChIKey of 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one?
The InChIKey is WBLINNRMJUHAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)13(16)12(9-15(3)4)11-5-7-14-8-6-11/h5-10H,1-4H3.
What are the key properties of 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one?
1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one is sourced from PubChem (CID 54421976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).