[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

C18H16N2O4 — CID 22110181

IUPAC[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O4/c1-12(17(22)20-16-8-4-13(10-19)5-9-16)24-18(23)15-6-2-14(11-21)3-7-15/h2-9,12,21H,11H2,1H3,(H,20,22)
InChIKeyGJVFGBSQPPNSBN-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.23
Rot. Bonds5

About [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 22110181) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID22110181
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O4/c1-12(17(22)20-16-8-4-13(10-19)5-9-16)24-18(23)15-6-2-14(11-21)3-7-15/h2-9,12,21H,11H2,1H3,(H,20,22)
InChIKeyGJVFGBSQPPNSBN-UHFFFAOYSA-N
XLogP2.23
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737141
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (CID 22110181) is [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is CC(OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is GJVFGBSQPPNSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(17(22)20-16-8-4-13(10-19)5-9-16)24-18(23)15-6-2-14(11-21)3-7-15/h2-9,12,21H,11H2,1H3,(H,20,22).
What are the key properties of [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 22110181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).