[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate

C18H18N2O5 — CID 23972231

IUPAC[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccncc1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C18H18N2O5/c1-3-15(25-17(22)12-8-10-19-11-9-12)16(21)20-14-7-5-4-6-13(14)18(23)24-2/h4-11,15H,3H2,1-2H3,(H,20,21)
InChIKeyMJALUZQZWVPVMP-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.44
Rot. Bonds6

About [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate

[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate (PubChem CID 23972231) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
PubChem CID23972231
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccncc1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C18H18N2O5/c1-3-15(25-17(22)12-8-10-19-11-9-12)16(21)20-14-7-5-4-6-13(14)18(23)24-2/h4-11,15H,3H2,1-2H3,(H,20,21)
InChIKeyMJALUZQZWVPVMP-UHFFFAOYSA-N
XLogP2.44
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23888231
[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23944221
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
CID 94019615
(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
CID 43904326
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23832016
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate (CID 23972231) is [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate is CCC(OC(=O)c1ccncc1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
The InChIKey is MJALUZQZWVPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-15(25-17(22)12-8-10-19-11-9-12)16(21)20-14-7-5-4-6-13(14)18(23)24-2/h4-11,15H,3H2,1-2H3,(H,20,21).
What are the key properties of [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate?
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 23972231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).