[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate

C18H16N2O4 — CID 18193603

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NCCOc2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c19-12-14-5-4-6-15(11-14)18(22)24-13-17(21)20-9-10-23-16-7-2-1-3-8-16/h1-8,11H,9-10,13H2,(H,20,21)
InChIKeyQCDJIFNEGBDNRK-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.91
Rot. Bonds7

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate (PubChem CID 18193603) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
PubChem CID18193603
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)NCCOc2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c19-12-14-5-4-6-15(11-14)18(22)24-13-17(21)20-9-10-23-16-7-2-1-3-8-16/h1-8,11H,9-10,13H2,(H,20,21)
InChIKeyQCDJIFNEGBDNRK-UHFFFAOYSA-N
XLogP1.91
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-benzoylbenzoate
CID 8534586
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-cyanobenzoate
CID 7886712
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
CID 9386992
2-bromo-N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 68829328
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728487
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2626300
2-chloro-N-[3-(3-cyanophenoxy)propyl]acetamide
CID 118436983

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate (CID 18193603) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)NCCOc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate?
The InChIKey is QCDJIFNEGBDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-12-14-5-4-6-15(11-14)18(22)24-13-17(21)20-9-10-23-16-7-2-1-3-8-16/h1-8,11H,9-10,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate has a molecular weight of 324.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate is sourced from PubChem (CID 18193603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).