N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide

C28H28N2O5 — CID 46035522

IUPACN-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
SMILESCc1cc(C)cc(OCC(=O)c2ccc3c(c2)N(CC(=O)N(C)Cc2ccccc2)C(=O)CO3)c1
InChIInChI=1S/C28H28N2O5/c1-19-11-20(2)13-23(12-19)34-17-25(31)22-9-10-26-24(14-22)30(28(33)18-35-26)16-27(32)29(3)15-21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3
InChIKeyZSAIHFGGPIIYEO-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.95
Rot. Bonds8

About N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide

N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide (PubChem CID 46035522) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
PubChem CID46035522
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC NameN-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
SMILESCc1cc(C)cc(OCC(=O)c2ccc3c(c2)N(CC(=O)N(C)Cc2ccccc2)C(=O)CO3)c1
InChIInChI=1S/C28H28N2O5/c1-19-11-20(2)13-23(12-19)34-17-25(31)22-9-10-26-24(14-22)30(28(33)18-35-26)16-27(32)29(3)15-21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3
InChIKeyZSAIHFGGPIIYEO-UHFFFAOYSA-N
XLogP3.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53012262
2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46034980
N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035693
N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180
4-(2-morpholin-4-yl-2-oxoethyl)-6-(2-phenoxyacetyl)-1,4-benzoxazin-3-one
CID 42847189
N-cyclohexyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847182
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46155105
N-ethyl-2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 42847058
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-methylfuran-2-carboxamide
CID 46034434
2-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42847198
N-[(4-bromophenyl)methyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 34755144
2-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 46035544

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide (CID 46035522) is N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide is Cc1cc(C)cc(OCC(=O)c2ccc3c(c2)N(CC(=O)N(C)Cc2ccccc2)C(=O)CO3)c1.
What is the InChIKey of N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
The InChIKey is ZSAIHFGGPIIYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19-11-20(2)13-23(12-19)34-17-25(31)22-9-10-26-24(14-22)30(28(33)18-35-26)16-27(32)29(3)15-21-7-5-4-6-8-21/h4-14H,15-18H2,1-3H3.
What are the key properties of N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide has a molecular weight of 472.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 46035522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).