ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate

C16H20N2O4 — CID 113178795

IUPACethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
SMILESC=CCNC(=O)CN(C(C)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H20N2O4/c1-4-10-17-15(20)11-18(12(3)19)14-8-6-13(7-9-14)16(21)22-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,20)
InChIKeyMFAKCHMIMRPSBM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.52
Rot. Bonds7

About ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate

ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate (PubChem CID 113178795) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
PubChem CID113178795
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
SMILESC=CCNC(=O)CN(C(C)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H20N2O4/c1-4-10-17-15(20)11-18(12(3)19)14-8-6-13(7-9-14)16(21)22-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,20)
InChIKeyMFAKCHMIMRPSBM-UHFFFAOYSA-N
XLogP1.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 113171636
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
2-(N-acetyl-3-bromo-4-methylanilino)-N-prop-2-enylacetamide
CID 113173028
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
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ethyl 4-[acetyl-[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 113178821
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
2-(N-acetyl-2,6-dimethylanilino)-N-prop-2-enylacetamide
CID 113168626
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
CID 113175103
ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate
CID 113178523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate (CID 113178795) is ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate is C=CCNC(=O)CN(C(C)=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
The InChIKey is MFAKCHMIMRPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-10-17-15(20)11-18(12(3)19)14-8-6-13(7-9-14)16(21)22-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,20).
What are the key properties of ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate?
ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate has a molecular weight of 304.35 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113178795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).