1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one

C13H18N2O — CID 54274208

IUPAC1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one
SMILESCCC(=O)C(=CN(C)C)c1ccnc(C)c1
InChIInChI=1S/C13H18N2O/c1-5-13(16)12(9-15(3)4)11-6-7-14-10(2)8-11/h6-9H,5H2,1-4H3
InChIKeyRMGXLISCRGEXRK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.27
Rot. Bonds4

About 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one

1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one (PubChem CID 54274208) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one
PubChem CID54274208
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one
SMILESCCC(=O)C(=CN(C)C)c1ccnc(C)c1
InChIInChI=1S/C13H18N2O/c1-5-13(16)12(9-15(3)4)11-6-7-14-10(2)8-11/h6-9H,5H2,1-4H3
InChIKeyRMGXLISCRGEXRK-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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

1-(2-methyl-4-pyridinyl)hexadecan-1-one
CID 142775906
3-methylidene-1-(2-methyl-4-pyridinyl)pentan-1-one
CID 106754699
1-(2-methyl-4-pyridinyl)but-3-en-1-one
CID 106754566
N-butyl-N-(2-hydroxyethyl)-2-methylpyridine-4-carboxamide
CID 106753379
2-methyl-N-(pentan-3-ylideneamino)pyridine-4-carboxamide
CID 121001993
N-(butan-2-ylideneamino)-2-methylpyridine-4-carboxamide
CID 74329809
2-[ethyl-(2-methylpyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 106752589
1-(2-methyl-4-pyridinyl)but-3-yn-1-one
CID 106754540
N-(3-chloropropyl)-N-ethyl-2-methylpyridine-4-carboxamide
CID 106754273
N,2-dimethylpyridine-4-carboxamide;ethane
CID 143416894
(2-methyl-4-pyridinyl)-phenylmethanone
CID 12913274
dichloromethane;2-methylpyridine-4-carbohydrazide
CID 157362616

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one?
The IUPAC name of 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one (CID 54274208) is 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one.
What is the SMILES notation for 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one?
The canonical SMILES for 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one is CCC(=O)C(=CN(C)C)c1ccnc(C)c1.
What is the InChIKey of 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one?
The InChIKey is RMGXLISCRGEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-13(16)12(9-15(3)4)11-6-7-14-10(2)8-11/h6-9H,5H2,1-4H3.
What are the key properties of 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one?
1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-(2-methyl-4-pyridinyl)pent-1-en-3-one is sourced from PubChem (CID 54274208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).