ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate

C20H20N2O5 — CID 48587688

IUPACethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1
InChIInChI=1S/C20H20N2O5/c1-2-26-19(24)11-15(13-6-4-3-5-7-13)22-20(25)14-8-9-17-16(10-14)21-18(23)12-27-17/h3-10,15H,2,11-12H2,1H3,(H,21,23)(H,22,25)
InChIKeyBAVBWMGHMIOBFY-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.44
Rot. Bonds6

About ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate

ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate (PubChem CID 48587688) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
PubChem CID48587688
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1
InChIInChI=1S/C20H20N2O5/c1-2-26-19(24)11-15(13-6-4-3-5-7-13)22-20(25)14-8-9-17-16(10-14)21-18(23)12-27-17/h3-10,15H,2,11-12H2,1H3,(H,21,23)(H,22,25)
InChIKeyBAVBWMGHMIOBFY-UHFFFAOYSA-N
XLogP2.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
CID 60811784
propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 55440083
N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 171682700
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 134021250
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 125147633
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 97077817
N-(2-amino-2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119639796
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate (CID 48587688) is ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1.
What is the InChIKey of ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is BAVBWMGHMIOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-26-19(24)11-15(13-6-4-3-5-7-13)22-20(25)14-8-9-17-16(10-14)21-18(23)12-27-17/h3-10,15H,2,11-12H2,1H3,(H,21,23)(H,22,25).
What are the key properties of ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate?
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 368.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 48587688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).