ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate

C15H18N2O4 — CID 108941345

IUPACethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
SMILESC=CCNC(=O)CC(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C15H18N2O4/c1-3-9-16-13(18)10-14(19)17-12-8-6-5-7-11(12)15(20)21-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,18)(H,17,19)
InChIKeyDUXBTDXYWXBEKK-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.49
Rot. Bonds7

About ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate

ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate (PubChem CID 108941345) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
PubChem CID108941345
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
SMILESC=CCNC(=O)CC(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C15H18N2O4/c1-3-9-16-13(18)10-14(19)17-12-8-6-5-7-11(12)15(20)21-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,18)(H,17,19)
InChIKeyDUXBTDXYWXBEKK-UHFFFAOYSA-N
XLogP1.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 108946830
ethyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]benzoate
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methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
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CID 109010102
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
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CID 28712736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate (CID 108941345) is ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate is C=CCNC(=O)CC(=O)Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
The InChIKey is DUXBTDXYWXBEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-9-16-13(18)10-14(19)17-12-8-6-5-7-11(12)15(20)21-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,18)(H,17,19).
What are the key properties of ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate has a molecular weight of 290.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108941345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).