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

C27H26N2O5 — CID 46035693

IUPACN-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCc2ccccc2)C(=O)CO3)cc1C
InChIInChI=1S/C27H26N2O5/c1-18-8-10-22(12-19(18)2)33-16-24(30)21-9-11-25-23(13-21)29(27(32)17-34-25)15-26(31)28-14-20-6-4-3-5-7-20/h3-13H,14-17H2,1-2H3,(H,28,31)
InChIKeyKCODOHNOKZTUNA-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.61
Rot. Bonds8

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

N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 46035693) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID46035693
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC NameN-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCc2ccccc2)C(=O)CO3)cc1C
InChIInChI=1S/C27H26N2O5/c1-18-8-10-22(12-19(18)2)33-16-24(30)21-9-11-25-23(13-21)29(27(32)17-34-25)15-26(31)28-14-20-6-4-3-5-7-20/h3-13H,14-17H2,1-2H3,(H,28,31)
InChIKeyKCODOHNOKZTUNA-UHFFFAOYSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180
N-ethyl-2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 42847058
2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 42847131
2-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42847198
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-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 46035660
2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46034980
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-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847182
N-benzyl-2-[6-[2-(3,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 46035522
2-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 46035544
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 46155560

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 46035693) is N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide is Cc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCc2ccccc2)C(=O)CO3)cc1C.
What is the InChIKey of N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is KCODOHNOKZTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-8-10-22(12-19(18)2)33-16-24(30)21-9-11-25-23(13-21)29(27(32)17-34-25)15-26(31)28-14-20-6-4-3-5-7-20/h3-13H,14-17H2,1-2H3,(H,28,31).
What are the key properties of N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 458.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 46035693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).