2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide

C13H16BrN3O3 — CID 119502516

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C13H16BrN3O3/c1-15-4-5-16-12(18)7-17-10-3-2-9(14)6-11(10)20-8-13(17)19/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyKOCOQNRKQHKCEN-UHFFFAOYSA-N
MW342.19 g/mol
LogP0.51
Rot. Bonds5

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide (PubChem CID 119502516) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
PubChem CID119502516
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCNC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C13H16BrN3O3/c1-15-4-5-16-12(18)7-17-10-3-2-9(14)6-11(10)20-8-13(17)19/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyKOCOQNRKQHKCEN-UHFFFAOYSA-N
XLogP0.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119447411
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
CID 60592083
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[2-(dimethylamino)ethyl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143767409

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide (CID 119502516) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide is CNCCNC(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is KOCOQNRKQHKCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-15-4-5-16-12(18)7-17-10-3-2-9(14)6-11(10)20-8-13(17)19/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 342.19 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 119502516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).