ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate

C22H36N2O6 — CID 17093833

IUPACethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C22H36N2O6/c1-3-5-6-7-8-9-10-11-16-30-21(27)17-18-22(28)23-14-15-24(18)19(25)12-13-20(26)29-4-2/h12-13,18H,3-11,14-17H2,1-2H3,(H,23,28)/b13-12+
InChIKeyOMQSFBLFRUQUHV-OUKQBFOZSA-N
MW424.54 g/mol
LogP2.51
Rot. Bonds14

About ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate

ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 17093833) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
PubChem CID17093833
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Nameethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C22H36N2O6/c1-3-5-6-7-8-9-10-11-16-30-21(27)17-18-22(28)23-14-15-24(18)19(25)12-13-20(26)29-4-2/h12-13,18H,3-11,14-17H2,1-2H3,(H,23,28)/b13-12+
InChIKeyOMQSFBLFRUQUHV-OUKQBFOZSA-N
XLogP2.51
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
decyl 2-[3-oxo-1-(prop-2-enylcarbamothioyl)piperazin-2-yl]acetate
CID 43878504
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate (CID 17093833) is ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is OMQSFBLFRUQUHV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-3-5-6-7-8-9-10-11-16-30-21(27)17-18-22(28)23-14-15-24(18)19(25)12-13-20(26)29-4-2/h12-13,18H,3-11,14-17H2,1-2H3,(H,23,28)/b13-12+.
What are the key properties of ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate?
ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 424.54 g/mol, XLogP of 2.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 17093833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).