butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone

C263H521N21O18 — CID 161107194

IUPACbutyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone
SMILESCCCCCCCCCC(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCC(=O)OCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCC(=O)OCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCC1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(OC(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCC(=O)OCCCC)CCCC(=O)OCCCC)CC1
InChIInChI=1S/C56H112N4O3.C56H112N4O2.2C53H103N5O6.C45H91N3O/c1-6-11-16-21-26-31-36-43-57(44-37-32-27-22-17-12-7-2)50-51-59(47-40-35-30-25-20-15-10-5)52-55(61)60-48-41-54(42-49-60)63-56(62)53-58(45-38-33-28-23-18-13-8-3)46-39-34-29-24-19-14-9-4;1-6-11-16-21-26-31-36-41-54(42-37-32-27-22-17-12-7-2)43-47-58(46-40-35-30-25-20-15-10-5)53-56(62)60-50-48-59(49-51-60)55(61)52-57(44-38-33-28-23-18-13-8-3)45-39-34-29-24-19-14-9-4;1-6-11-16-19-22-25-28-35-54(38-31-33-52(61)63-46-14-9-4)40-41-56(37-30-27-24-21-18-13-8-3)49-51(60)58-44-42-57(43-45-58)50(59)48-55(36-29-26-23-20-17-12-7-2)39-32-34-53(62)64-47-15-10-5;1-6-11-16-19-22-25-28-35-54(36-29-26-23-20-17-12-7-2)40-41-56(37-30-27-24-21-18-13-8-3)49-51(60)58-44-42-57(43-45-58)50(59)48-55(38-31-33-52(61)63-46-14-9-4)39-32-34-53(62)64-47-15-10-5;1-5-9-13-17-21-25-29-36-46(37-30-26-22-18-14-10-6-2)40-33-44-34-41-48(42-35-44)45(49)43-47(38-31-27-23-19-15-11-7-3)39-32-28-24-20-16-12-8-4/h54H,6-53H2,1-5H3;54H,6-53H2,1-5H3;2*6-49H2,1-5H3;44H,5-43H2,1-4H3
InChIKeyUJFCXGPLTXWJKF-UHFFFAOYSA-N
MW4266.19 g/mol
LogP66.33
Rot. Bonds222

About butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone

butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone (PubChem CID 161107194) has the molecular formula C263H521N21O18 and a molecular weight of 4266.19 g/mol. Its IUPAC name is butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Namebutyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone
PubChem CID161107194
Molecular FormulaC263H521N21O18
Molecular Weight4266.19 g/mol
Exact Mass4263.05
IUPAC Namebutyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone
SMILESCCCCCCCCCC(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCC(=O)OCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCC(=O)OCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCC1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(OC(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCC(=O)OCCCC)CCCC(=O)OCCCC)CC1
InChIInChI=1S/C56H112N4O3.C56H112N4O2.2C53H103N5O6.C45H91N3O/c1-6-11-16-21-26-31-36-43-57(44-37-32-27-22-17-12-7-2)50-51-59(47-40-35-30-25-20-15-10-5)52-55(61)60-48-41-54(42-49-60)63-56(62)53-58(45-38-33-28-23-18-13-8-3)46-39-34-29-24-19-14-9-4;1-6-11-16-21-26-31-36-41-54(42-37-32-27-22-17-12-7-2)43-47-58(46-40-35-30-25-20-15-10-5)53-56(62)60-50-48-59(49-51-60)55(61)52-57(44-38-33-28-23-18-13-8-3)45-39-34-29-24-19-14-9-4;1-6-11-16-19-22-25-28-35-54(38-31-33-52(61)63-46-14-9-4)40-41-56(37-30-27-24-21-18-13-8-3)49-51(60)58-44-42-57(43-45-58)50(59)48-55(36-29-26-23-20-17-12-7-2)39-32-34-53(62)64-47-15-10-5;1-6-11-16-19-22-25-28-35-54(36-29-26-23-20-17-12-7-2)40-41-56(37-30-27-24-21-18-13-8-3)49-51(60)58-44-42-57(43-45-58)50(59)48-55(38-31-33-52(61)63-46-14-9-4)39-32-34-53(62)64-47-15-10-5;1-5-9-13-17-21-25-29-36-46(37-30-26-22-18-14-10-6-2)40-33-44-34-41-48(42-35-44)45(49)43-47(38-31-27-23-19-15-11-7-3)39-32-28-24-20-16-12-8-4/h54H,6-53H2,1-5H3;54H,6-53H2,1-5H3;2*6-49H2,1-5H3;44H,5-43H2,1-4H3
InChIKeyUJFCXGPLTXWJKF-UHFFFAOYSA-N
XLogP66.33
TPSA336.10 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds222
Heavy Atoms302
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004266.19
LogP ≤ 566.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone?
The IUPAC name of butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone (CID 161107194) is butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone is CCCCCCCCCC(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCC(=O)OCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCC(=O)OCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCC1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(OC(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCC(=O)OCCCC)CCCC(=O)OCCCC)CC1.
What is the InChIKey of butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone?
The InChIKey is UJFCXGPLTXWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N4O3.C56H112N4O2.2C53H103N5O6.C45H91N3O/c1-6-11-16-21-26-31-36-43-57(44-37-32-27-22-17-12-7-2)50-51-59(47-40-35-30-25-20-15-10-5)52-55(61)60-48-41-54(42-49-60)63-56(62)53-58(45-38-33-28-23-18-13-8-3)46-39-34-29-24-19-14-9-4;1-6-11-16-21-26-31-36-41-54(42-37-32-27-22-17-12-7-2)43-47-58(46-40-35-30-25-20-15-10-5)53-56(62)60-50-48-59(49-51-60)55(61)52-57(44-38-33-28-23-18-13-8-3)45-39-34-29-24-19-14-9-4;1-6-11-16-19-22-25-28-35-54(38-31-33-52(61)63-46-14-9-4)40-41-56(37-30-27-24-21-18-13-8-3)49-51(60)58-44-42-57(43-45-58)50(59)48-55(36-29-26-23-20-17-12-7-2)39-32-34-53(62)64-47-15-10-5;1-6-11-16-19-22-25-28-35-54(36-29-26-23-20-17-12-7-2)40-41-56(37-30-27-24-21-18-13-8-3)49-51(60)58-44-42-57(43-45-58)50(59)48-55(38-31-33-52(61)63-46-14-9-4)39-32-34-53(62)64-47-15-10-5;1-5-9-13-17-21-25-29-36-46(37-30-26-22-18-14-10-6-2)40-33-44-34-41-48(42-35-44)45(49)43-47(38-31-27-23-19-15-11-7-3)39-32-28-24-20-16-12-8-4/h54H,6-53H2,1-5H3;54H,6-53H2,1-5H3;2*6-49H2,1-5H3;44H,5-43H2,1-4H3.
What are the key properties of butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone?
butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone has a molecular weight of 4266.19 g/mol, XLogP of 66.33, 222 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-butoxy-4-oxobutyl)-[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]butanoate;butyl 4-[2-[[2-[4-[2-[(4-butoxy-4-oxobutyl)-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-nonylamino]ethyl-nonylamino]butanoate;2-[di(nonyl)amino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone;[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-4-yl] 2-[di(nonyl)amino]acetate;2-[di(nonyl)amino]-1-[4-[2-[nonyl(3-nonyldodecyl)amino]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 161107194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).