2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide

C23H25ClN2O5 — CID 42846649

IUPAC2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3C)cc21
InChIInChI=1S/C23H25ClN2O5/c1-4-25(5-2)22(28)12-26-18-11-16(6-8-21(18)31-14-23(26)29)19(27)13-30-20-9-7-17(24)10-15(20)3/h6-11H,4-5,12-14H2,1-3H3
InChIKeyYOISWIDQBDSEMR-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.50
Rot. Bonds8

About 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide

2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide (PubChem CID 42846649) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
PubChem CID42846649
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3C)cc21
InChIInChI=1S/C23H25ClN2O5/c1-4-25(5-2)22(28)12-26-18-11-16(6-8-21(18)31-14-23(26)29)19(27)13-30-20-9-7-17(24)10-15(20)3/h6-11H,4-5,12-14H2,1-3H3
InChIKeyYOISWIDQBDSEMR-UHFFFAOYSA-N
XLogP3.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

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-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46155152
2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93319496
2-[6-[2-(2-chloro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 42846720
6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 42846701
N,N-diethyl-4-[6-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846925
N-cyclohexyl-2-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035563
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-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 46035660
2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 42846568

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide (CID 42846649) is 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3C)cc21.
What is the InChIKey of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide?
The InChIKey is YOISWIDQBDSEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-4-25(5-2)22(28)12-26-18-11-16(6-8-21(18)31-14-23(26)29)19(27)13-30-20-9-7-17(24)10-15(20)3/h6-11H,4-5,12-14H2,1-3H3.
What are the key properties of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide?
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide has a molecular weight of 444.92 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 42846649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).