[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C17H19N3O5 — CID 9140970

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC(=O)N1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H19N3O5/c1-13(21)19-6-8-20(9-7-19)16(22)11-25-17(23)12-24-15-4-2-14(10-18)3-5-15/h2-5H,6-9,11-12H2,1H3
InChIKeyFVOFVJSBCROSNS-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.17
Rot. Bonds5

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140970) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140970
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC(=O)N1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H19N3O5/c1-13(21)19-6-8-20(9-7-19)16(22)11-25-17(23)12-24-15-4-2-14(10-18)3-5-15/h2-5H,6-9,11-12H2,1H3
InChIKeyFVOFVJSBCROSNS-UHFFFAOYSA-N
XLogP0.17
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 9140970) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate is CC(=O)N1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is FVOFVJSBCROSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-13(21)19-6-8-20(9-7-19)16(22)11-25-17(23)12-24-15-4-2-14(10-18)3-5-15/h2-5H,6-9,11-12H2,1H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 345.36 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).