methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate

C19H21N3O5 — CID 17138340

IUPACmethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-26-19(25)15(12-20)13-22-9-8-21-18(24)16(22)11-17(23)27-10-7-14-5-3-2-4-6-14/h2-6,13,16H,7-11H2,1H3,(H,21,24)/b15-13+
InChIKeyTWSQAGRSPFSBIR-FYWRMAATSA-N
MW371.39 g/mol
LogP0.54
Rot. Bonds7

About methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate

methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate (PubChem CID 17138340) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
PubChem CID17138340
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-26-19(25)15(12-20)13-22-9-8-21-18(24)16(22)11-17(23)27-10-7-14-5-3-2-4-6-14/h2-6,13,16H,7-11H2,1H3,(H,21,24)/b15-13+
InChIKeyTWSQAGRSPFSBIR-FYWRMAATSA-N
XLogP0.54
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
CID 17154983
ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate
CID 17155004
ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate
CID 17155000
2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083206
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate (CID 17138340) is methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate is COC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCc1ccccc1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
The InChIKey is TWSQAGRSPFSBIR-FYWRMAATSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-19(25)15(12-20)13-22-9-8-21-18(24)16(22)11-17(23)27-10-7-14-5-3-2-4-6-14/h2-6,13,16H,7-11H2,1H3,(H,21,24)/b15-13+.
What are the key properties of methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate has a molecular weight of 371.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 17138340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).