[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate

C18H20N2O3 — CID 23888231

IUPAC[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccncc1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C18H20N2O3/c1-4-16(23-18(22)14-7-9-19-10-8-14)17(21)20-15-11-12(2)5-6-13(15)3/h5-11,16H,4H2,1-3H3,(H,20,21)
InChIKeyVFEKDZCDKHDTBU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.27
Rot. Bonds5

About [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate

[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate (PubChem CID 23888231) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
PubChem CID23888231
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccncc1)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C18H20N2O3/c1-4-16(23-18(22)14-7-9-19-10-8-14)17(21)20-15-11-12(2)5-6-13(15)3/h5-11,16H,4H2,1-3H3,(H,20,21)
InChIKeyVFEKDZCDKHDTBU-UHFFFAOYSA-N
XLogP3.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972231
[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23944221
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylphenoxy)butanamide
CID 99133056
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082545
2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
CID 175493972
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
(2S)-2-(3-methylphenoxy)-N-(4-methyl-3-pyridinyl)butanamide
CID 97319745
2-(3-chlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 43905074
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate (CID 23888231) is [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate is CCC(OC(=O)c1ccncc1)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
The InChIKey is VFEKDZCDKHDTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-16(23-18(22)14-7-9-19-10-8-14)17(21)20-15-11-12(2)5-6-13(15)3/h5-11,16H,4H2,1-3H3,(H,20,21).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 23888231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).