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

C27H27N3O5 — CID 42847117

IUPAC2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCc2ccccn2)C(=O)CO3)c(C)c1
InChIInChI=1S/C27H27N3O5/c1-18-6-8-24(19(2)13-18)34-16-23(31)20-7-9-25-22(14-20)30(27(33)17-35-25)15-26(32)29-12-10-21-5-3-4-11-28-21/h3-9,11,13-14H,10,12,15-17H2,1-2H3,(H,29,32)
InChIKeyOROOMQQLBZBWTA-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.04
Rot. Bonds9

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

2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 42847117) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID42847117
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCc2ccccn2)C(=O)CO3)c(C)c1
InChIInChI=1S/C27H27N3O5/c1-18-6-8-24(19(2)13-18)34-16-23(31)20-7-9-25-22(14-20)30(27(33)17-35-25)15-26(32)29-12-10-21-5-3-4-11-28-21/h3-9,11,13-14H,10,12,15-17H2,1-2H3,(H,29,32)
InChIKeyOROOMQQLBZBWTA-UHFFFAOYSA-N
XLogP3.04
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide with MolForge

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Related Compounds

2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 42847011
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
2-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42847198
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46155152
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
4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857
2-[6-[2-(2-chloro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 42846720
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 42786104
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 42846646
N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035693

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 42847117) is 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCc2ccccn2)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-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is OROOMQQLBZBWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18-6-8-24(19(2)13-18)34-16-23(31)20-7-9-25-22(14-20)30(27(33)17-35-25)15-26(32)29-12-10-21-5-3-4-11-28-21/h3-9,11,13-14H,10,12,15-17H2,1-2H3,(H,29,32).
What are the key properties of 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide?
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 473.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 42847117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).