ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate

C21H22N2O5 — CID 653640

IUPACethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C21H22N2O5/c1-4-27-18(24)13-23-16-12-14(19(25)22-15-8-6-5-7-9-15)10-11-17(16)28-21(2,3)20(23)26/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyKAAWEKKBDDDBBS-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate

ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate (PubChem CID 653640) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate
PubChem CID653640
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C21H22N2O5/c1-4-27-18(24)13-23-16-12-14(19(25)22-15-8-6-5-7-9-15)10-11-17(16)28-21(2,3)20(23)26/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyKAAWEKKBDDDBBS-UHFFFAOYSA-N
XLogP3.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate (CID 653640) is ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate?
The InChIKey is KAAWEKKBDDDBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-27-18(24)13-23-16-12-14(19(25)22-15-8-6-5-7-9-15)10-11-17(16)28-21(2,3)20(23)26/h5-12H,4,13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate has a molecular weight of 382.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2-dimethyl-3-oxo-6-(phenylcarbamoyl)-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).