ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate

C16H16N2O5 — CID 3122901

IUPACethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C16H16N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H,17,19)(H,18,20)
InChIKeyCGLGUTFZUMBDLK-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.71
Rot. Bonds5

About ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate (PubChem CID 3122901) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
PubChem CID3122901
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C16H16N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H,17,19)(H,18,20)
InChIKeyCGLGUTFZUMBDLK-UHFFFAOYSA-N
XLogP1.71
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109187796
ethyl 4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoylamino]benzoate
CID 42944313
N'-[4-(dimethylamino)phenyl]-N-(furan-2-ylmethyl)oxamide
CID 3148860
(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 1077880
methyl 4-[[2-[2-(furan-2-yl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 7585241
ethyl 4-[5-[(Z)-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9352907
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109231605
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 7949805
N'-(4-bromo-3-methylphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2985453
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate (CID 3122901) is ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1.
What is the InChIKey of ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate?
The InChIKey is CGLGUTFZUMBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate has a molecular weight of 316.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3122901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).