[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate

C19H19N3O3 — CID 56806317

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate
SMILESCC(OC(=O)CC(C)c1cccnc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H19N3O3/c1-13(16-7-5-9-21-12-16)10-18(23)25-14(2)19(24)22-17-8-4-3-6-15(17)11-20/h3-9,12-14H,10H2,1-2H3,(H,22,24)
InChIKeyFICFTXLHPHDMNN-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.02
Rot. Bonds6

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate (PubChem CID 56806317) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate
PubChem CID56806317
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate
SMILESCC(OC(=O)CC(C)c1cccnc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H19N3O3/c1-13(16-7-5-9-21-12-16)10-18(23)25-14(2)19(24)22-17-8-4-3-6-15(17)11-20/h3-9,12-14H,10H2,1-2H3,(H,22,24)
InChIKeyFICFTXLHPHDMNN-UHFFFAOYSA-N
XLogP3.02
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821236
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate (CID 56806317) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate is CC(OC(=O)CC(C)c1cccnc1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate?
The InChIKey is FICFTXLHPHDMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13(16-7-5-9-21-12-16)10-18(23)25-14(2)19(24)22-17-8-4-3-6-15(17)11-20/h3-9,12-14H,10H2,1-2H3,(H,22,24).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate has a molecular weight of 337.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate is sourced from PubChem (CID 56806317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).