ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate

C20H20N2O5 — CID 9228361

IUPACethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C20H20N2O5/c1-2-26-20(25)14-6-5-7-15(12-14)21-18(23)10-11-22-16-8-3-4-9-17(16)27-13-19(22)24/h3-9,12H,2,10-11,13H2,1H3,(H,21,23)
InChIKeyTWADIBYRTUVAHP-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.62
Rot. Bonds6

About ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate

ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate (PubChem CID 9228361) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
PubChem CID9228361
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C20H20N2O5/c1-2-26-20(25)14-6-5-7-15(12-14)21-18(23)10-11-22-16-8-3-4-9-17(16)27-13-19(22)24/h3-9,12H,2,10-11,13H2,1H3,(H,21,23)
InChIKeyTWADIBYRTUVAHP-UHFFFAOYSA-N
XLogP2.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285532
N-(5-acetamido-2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46463428
N-(2-ethoxy-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 87027116
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840
N,N-dimethyl-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 30378601
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17446472
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 33271946
ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55388547

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate (CID 9228361) is ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCN2C(=O)COc3ccccc32)c1.
What is the InChIKey of ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate?
The InChIKey is TWADIBYRTUVAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-26-20(25)14-6-5-7-15(12-14)21-18(23)10-11-22-16-8-3-4-9-17(16)27-13-19(22)24/h3-9,12H,2,10-11,13H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate?
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 9228361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).