2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide

C23H26N2O6 — CID 46155560

IUPAC2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(C)c3C)cc21
InChIInChI=1S/C23H26N2O6/c1-15-5-4-6-20(16(15)2)30-13-19(26)17-7-8-21-18(11-17)25(23(28)14-31-21)12-22(27)24-9-10-29-3/h4-8,11H,9-10,12-14H2,1-3H3,(H,24,27)
InChIKeyAHHAMFXXHNORRW-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.05
Rot. Bonds9

About 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide

2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 46155560) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID46155560
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(C)c3C)cc21
InChIInChI=1S/C23H26N2O6/c1-15-5-4-6-20(16(15)2)30-13-19(26)17-7-8-21-18(11-17)25(23(28)14-31-21)12-22(27)24-9-10-29-3/h4-8,11H,9-10,12-14H2,1-3H3,(H,24,27)
InChIKeyAHHAMFXXHNORRW-UHFFFAOYSA-N
XLogP2.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 42847131
4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 46035278
4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 42846928
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
CID 46035435
N-(furan-2-ylmethyl)-2-[3-oxo-6-[2-(2,3,5-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetamide
CID 42847085
4-[6-[2-(2-chloro-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 46035319
2-[6-[2-(2-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46035011
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 42847117
N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035693
N-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide (CID 46155560) is 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(C)c3C)cc21.
What is the InChIKey of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is AHHAMFXXHNORRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-15-5-4-6-20(16(15)2)30-13-19(26)17-7-8-21-18(11-17)25(23(28)14-31-21)12-22(27)24-9-10-29-3/h4-8,11H,9-10,12-14H2,1-3H3,(H,24,27).
What are the key properties of 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide?
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 426.47 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 46155560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).