ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate

C17H22N2O4 — CID 108957736

IUPACethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
SMILESC=CCNC(=O)C(C)(C)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H22N2O4/c1-5-11-18-15(21)17(3,4)16(22)19-13-9-7-12(8-10-13)14(20)23-6-2/h5,7-10H,1,6,11H2,2-4H3,(H,18,21)(H,19,22)
InChIKeySJJSYWNMDLPCPS-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate

ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate (PubChem CID 108957736) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
PubChem CID108957736
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
SMILESC=CCNC(=O)C(C)(C)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H22N2O4/c1-5-11-18-15(21)17(3,4)16(22)19-13-9-7-12(8-10-13)14(20)23-6-2/h5,7-10H,1,6,11H2,2-4H3,(H,18,21)(H,19,22)
InChIKeySJJSYWNMDLPCPS-UHFFFAOYSA-N
XLogP2.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.13
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

ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
N-(4-ethoxyphenyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957697
ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960648
N-(3,4-dimethylphenyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957663
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131183
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate (CID 108957736) is ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate is C=CCNC(=O)C(C)(C)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
The InChIKey is SJJSYWNMDLPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-11-18-15(21)17(3,4)16(22)19-13-9-7-12(8-10-13)14(20)23-6-2/h5,7-10H,1,6,11H2,2-4H3,(H,18,21)(H,19,22).
What are the key properties of ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate?
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108957736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).