6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one

C13H17N3O3 — CID 115165589

IUPAC6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
SMILESCNC(C)(C)C(=O)N1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C13H17N3O3/c1-13(2,15-3)12(18)16-9-6-8(14)4-5-10(9)19-7-11(16)17/h4-6,15H,7,14H2,1-3H3
InChIKeyDMGUAYRQJSAQGA-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.52
Rot. Bonds2

About 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one

6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one (PubChem CID 115165589) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
PubChem CID115165589
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
SMILESCNC(C)(C)C(=O)N1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C13H17N3O3/c1-13(2,15-3)12(18)16-9-6-8(14)4-5-10(9)19-7-11(16)17/h4-6,15H,7,14H2,1-3H3
InChIKeyDMGUAYRQJSAQGA-UHFFFAOYSA-N
XLogP0.52
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115178563
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
CID 115179616
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 115159175
6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
CID 115169850
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
CID 115175502
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one (CID 115165589) is 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one is CNC(C)(C)C(=O)N1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one?
The InChIKey is DMGUAYRQJSAQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,15-3)12(18)16-9-6-8(14)4-5-10(9)19-7-11(16)17/h4-6,15H,7,14H2,1-3H3.
What are the key properties of 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one?
6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115165589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).