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

C25H30N2O5 — CID 46155519

IUPAC2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCC(C)C)C(=O)CO3)c(C)c1
InChIInChI=1S/C25H30N2O5/c1-16(2)9-10-26-24(29)13-27-20-12-19(6-8-23(20)32-15-25(27)30)21(28)14-31-22-7-5-17(3)11-18(22)4/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H,26,29)
InChIKeyFZQHVENZZKEPQE-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.45
Rot. Bonds9

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

2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 46155519) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID46155519
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCC(C)C)C(=O)CO3)c(C)c1
InChIInChI=1S/C25H30N2O5/c1-16(2)9-10-26-24(29)13-27-20-12-19(6-8-23(20)32-15-25(27)30)21(28)14-31-22-7-5-17(3)11-18(22)4/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H,26,29)
InChIKeyFZQHVENZZKEPQE-UHFFFAOYSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 42847117
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 42846646
N-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 46155560
2-[6-[2-(2-chloro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 42846720
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46155152
N-cyclohexyl-2-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035563
N-cyclopropyl-5-[[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846301
N-(furan-2-ylmethyl)-2-[3-oxo-6-[2-(2,3,5-trimethylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetamide
CID 42847085
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 42846928

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide (CID 46155519) is 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCC(C)C)C(=O)CO3)c(C)c1.
What is the InChIKey of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is FZQHVENZZKEPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-16(2)9-10-26-24(29)13-27-20-12-19(6-8-23(20)32-15-25(27)30)21(28)14-31-22-7-5-17(3)11-18(22)4/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H,26,29).
What are the key properties of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide?
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 438.52 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 46155519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).