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

C25H30N2O5 — CID 42846500

IUPAC2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(C)c(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC(C)C)C(=O)CO3)c1
InChIInChI=1S/C25H30N2O5/c1-15(2)12-26-25(30)18(5)27-20-11-19(8-9-22(20)32-14-24(27)29)21(28)13-31-23-10-16(3)6-7-17(23)4/h6-11,15,18H,12-14H2,1-5H3,(H,26,30)
InChIKeyUXBGJXWLNQBAJC-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.45
Rot. Bonds8

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

2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide (PubChem CID 42846500) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
PubChem CID42846500
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(C)c(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC(C)C)C(=O)CO3)c1
InChIInChI=1S/C25H30N2O5/c1-15(2)12-26-25(30)18(5)27-20-11-19(8-9-22(20)32-14-24(27)29)21(28)13-31-23-10-16(3)6-7-17(23)4/h6-11,15,18H,12-14H2,1-5H3,(H,26,30)
InChIKeyUXBGJXWLNQBAJC-UHFFFAOYSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93319276
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319278
6-[2-(2,5-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846503
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
(2R)-2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 93319098
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034544
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034732
2-[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)acetamide
CID 46155519
(2R)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 93319544

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide (CID 42846500) is 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide is Cc1ccc(C)c(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC(C)C)C(=O)CO3)c1.
What is the InChIKey of 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is UXBGJXWLNQBAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15(2)12-26-25(30)18(5)27-20-11-19(8-9-22(20)32-14-24(27)29)21(28)13-31-23-10-16(3)6-7-17(23)4/h6-11,15,18H,12-14H2,1-5H3,(H,26,30).
What are the key properties of 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide?
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 438.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 42846500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).