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

C26H32N2O6 — CID 46035435

IUPACN-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
SMILESCOCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3c(C)cc(C)cc3C)cc21
InChIInChI=1S/C26H32N2O6/c1-17-12-18(2)26(19(3)13-17)34-15-22(29)20-7-8-23-21(14-20)28(25(31)16-33-23)10-5-6-24(30)27-9-11-32-4/h7-8,12-14H,5-6,9-11,15-16H2,1-4H3,(H,27,30)
InChIKeyUQXYMVOLKFOHJZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.14
Rot. Bonds11

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

N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide (PubChem CID 46035435) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
PubChem CID46035435
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC NameN-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide
SMILESCOCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3c(C)cc(C)cc3C)cc21
InChIInChI=1S/C26H32N2O6/c1-17-12-18(2)26(19(3)13-17)34-15-22(29)20-7-8-23-21(14-20)28(25(31)16-33-23)10-5-6-24(30)27-9-11-32-4/h7-8,12-14H,5-6,9-11,15-16H2,1-4H3,(H,27,30)
InChIKeyUQXYMVOLKFOHJZ-UHFFFAOYSA-N
XLogP3.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.14
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

4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 42846928
4-[6-[2-(2-chloro-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 46035319
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)butanamide
CID 42786133
N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
N-ethyl-4-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846777
4-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)butanamide
CID 42786144
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846957
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 46155560
4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 46035278
2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 42847131
N-cyclohexyl-4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 46035371

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
The IUPAC name of N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide (CID 46035435) is N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide is COCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3c(C)cc(C)cc3C)cc21.
What is the InChIKey of N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
The InChIKey is UQXYMVOLKFOHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-17-12-18(2)26(19(3)13-17)34-15-22(29)20-7-8-23-21(14-20)28(25(31)16-33-23)10-5-6-24(30)27-9-11-32-4/h7-8,12-14H,5-6,9-11,15-16H2,1-4H3,(H,27,30).
What are the key properties of N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide?
N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide has a molecular weight of 468.55 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[3-oxo-6-[2-(2,4,6-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]butanamide is sourced from PubChem (CID 46035435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).