[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate

C18H22N2O3 — CID 24979869

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate
SMILESCC(OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H22N2O3/c1-13(23-17(21)11-14-6-3-2-4-7-14)18(22)20-16-9-5-8-15(10-16)12-19/h5,8-10,13-14H,2-4,6-7,11H2,1H3,(H,20,22)
InChIKeyIPVYVIGFQOMCBS-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.40
Rot. Bonds5

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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate (PubChem CID 24979869) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate
PubChem CID24979869
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate
SMILESCC(OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H22N2O3/c1-13(23-17(21)11-14-6-3-2-4-7-14)18(22)20-16-9-5-8-15(10-16)12-19/h5,8-10,13-14H,2-4,6-7,11H2,1H3,(H,20,22)
InChIKeyIPVYVIGFQOMCBS-UHFFFAOYSA-N
XLogP3.40
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate (CID 24979869) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate is CC(OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate?
The InChIKey is IPVYVIGFQOMCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(23-17(21)11-14-6-3-2-4-7-14)18(22)20-16-9-5-8-15(10-16)12-19/h5,8-10,13-14H,2-4,6-7,11H2,1H3,(H,20,22).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate has a molecular weight of 314.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate is sourced from PubChem (CID 24979869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).