ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate

C21H29N3O5 — CID 19602916

IUPACethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CC(=O)N(CCC3CCNCC3)CC2=O)cc1
InChIInChI=1S/C21H29N3O5/c1-2-28-21(27)15-29-18-5-3-17(4-6-18)24-14-19(25)23(13-20(24)26)12-9-16-7-10-22-11-8-16/h3-6,16,22H,2,7-15H2,1H3
InChIKeyJEMJYOLKNUWMMP-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.19
Rot. Bonds8

About ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate

ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate (PubChem CID 19602916) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
PubChem CID19602916
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CC(=O)N(CCC3CCNCC3)CC2=O)cc1
InChIInChI=1S/C21H29N3O5/c1-2-28-21(27)15-29-18-5-3-17(4-6-18)24-14-19(25)23(13-20(24)26)12-9-16-7-10-22-11-8-16/h3-6,16,22H,2,7-15H2,1H3
InChIKeyJEMJYOLKNUWMMP-UHFFFAOYSA-N
XLogP1.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate (CID 19602916) is ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate is CCOC(=O)COc1ccc(N2CC(=O)N(CCC3CCNCC3)CC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
The InChIKey is JEMJYOLKNUWMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-2-28-21(27)15-29-18-5-3-17(4-6-18)24-14-19(25)23(13-20(24)26)12-9-16-7-10-22-11-8-16/h3-6,16,22H,2,7-15H2,1H3.
What are the key properties of ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate?
ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate has a molecular weight of 403.48 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 19602916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).