2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide

C18H20N3O3+ — CID 3639363

IUPAC2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide
SMILESCCC1Oc2ccccc2N(CC(=O)NCc2cccc[nH+]2)C1=O
InChIInChI=1S/C18H19N3O3/c1-2-15-18(23)21(14-8-3-4-9-16(14)24-15)12-17(22)20-11-13-7-5-6-10-19-13/h3-10,15H,2,11-12H2,1H3,(H,20,22)/p+1
InChIKeyJKZYOKFHPXSOMJ-UHFFFAOYSA-O
MW326.38 g/mol
LogP1.32
Rot. Bonds5

About 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide

2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide (PubChem CID 3639363) has the molecular formula C18H20N3O3+ and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide
PubChem CID3639363
Molecular FormulaC18H20N3O3+
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide
SMILESCCC1Oc2ccccc2N(CC(=O)NCc2cccc[nH+]2)C1=O
InChIInChI=1S/C18H19N3O3/c1-2-15-18(23)21(14-8-3-4-9-16(14)24-15)12-17(22)20-11-13-7-5-6-10-19-13/h3-10,15H,2,11-12H2,1H3,(H,20,22)/p+1
InChIKeyJKZYOKFHPXSOMJ-UHFFFAOYSA-O
XLogP1.32
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 757964
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
N-cyclopropyl-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 757970
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92696140
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 3224987
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 653285

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide (CID 3639363) is 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide is CCC1Oc2ccccc2N(CC(=O)NCc2cccc[nH+]2)C1=O.
What is the InChIKey of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide?
The InChIKey is JKZYOKFHPXSOMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O3/c1-2-15-18(23)21(14-8-3-4-9-16(14)24-15)12-17(22)20-11-13-7-5-6-10-19-13/h3-10,15H,2,11-12H2,1H3,(H,20,22)/p+1.
What are the key properties of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide?
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide has a molecular weight of 326.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide is sourced from PubChem (CID 3639363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).