ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate

C18H22N2O4 — CID 78860990

IUPACethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2CCCCC2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)11-8-14-6-9-15(10-7-14)19-16(21)13-20-12-4-3-5-17(20)22/h6-11H,2-5,12-13H2,1H3,(H,19,21)/b11-8+
InChIKeyWSEBFEWKMPLENY-DHZHZOJOSA-N
MW330.38 g/mol
LogP2.21
Rot. Bonds6

About ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 78860990) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID78860990
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2CCCCC2=O)cc1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)11-8-14-6-9-15(10-7-14)19-16(21)13-20-12-4-3-5-17(20)22/h6-11H,2-5,12-13H2,1H3,(H,19,21)/b11-8+
InChIKeyWSEBFEWKMPLENY-DHZHZOJOSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 39978980
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]benzamide
CID 110689860
ethyl (E)-3-[4-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]phenyl]prop-2-enoate
CID 46444711
N-(4-methoxy-3-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 87032394
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
CID 46404124
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78866546
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate (CID 78860990) is ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN2CCCCC2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is WSEBFEWKMPLENY-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-18(23)11-8-14-6-9-15(10-7-14)19-16(21)13-20-12-4-3-5-17(20)22/h6-11H,2-5,12-13H2,1H3,(H,19,21)/b11-8+.
What are the key properties of ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 78860990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).