ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate

C17H24N2O4 — CID 108957160

IUPACethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
SMILESCCCNC(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C17H24N2O4/c1-5-11-18-15(21)17(3,4)16(22)19-13-10-8-7-9-12(13)14(20)23-6-2/h7-10H,5-6,11H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyPKURUPJVTBIVLZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.35
Rot. Bonds7

About ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate

ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate (PubChem CID 108957160) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
PubChem CID108957160
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
SMILESCCCNC(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C17H24N2O4/c1-5-11-18-15(21)17(3,4)16(22)19-13-10-8-7-9-12(13)14(20)23-6-2/h7-10H,5-6,11H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyPKURUPJVTBIVLZ-UHFFFAOYSA-N
XLogP2.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962647
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
CID 108963634
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-propylpropanediamide
CID 108957073
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 2-[[2-(propylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109130606
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108965859
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate (CID 108957160) is ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate is CCCNC(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate?
The InChIKey is PKURUPJVTBIVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-5-11-18-15(21)17(3,4)16(22)19-13-10-8-7-9-12(13)14(20)23-6-2/h7-10H,5-6,11H2,1-4H3,(H,18,21)(H,19,22).
What are the key properties of ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate?
ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate has a molecular weight of 320.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108957160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).