4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one

C12H15N3O3 — CID 115151571

IUPAC4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(C(=O)CN)C(=O)C(C)O2
InChIInChI=1S/C12H15N3O3/c1-7-12(17)15(11(16)6-13)9-5-8(14-2)3-4-10(9)18-7/h3-5,7,14H,6,13H2,1-2H3
InChIKeyGSZSMVYZYPOQBX-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.33
Rot. Bonds2

About 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one

4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one (PubChem CID 115151571) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
PubChem CID115151571
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(C(=O)CN)C(=O)C(C)O2
InChIInChI=1S/C12H15N3O3/c1-7-12(17)15(11(16)6-13)9-5-8(14-2)3-4-10(9)18-7/h3-5,7,14H,6,13H2,1-2H3
InChIKeyGSZSMVYZYPOQBX-UHFFFAOYSA-N
XLogP0.33
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminopropanoyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115152308
2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 115234598
4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115151573
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
CID 115140687
4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115191171
N,2-dimethyl-6-(methylaminomethyl)-3-oxo-1,4-benzoxazine-4-carboxamide
CID 115169260
2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-N-methylacetamide
CID 82501329
1-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 131904163
4-(dimethylamino)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)benzamide
CID 110793041
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one (CID 115151571) is 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one is CNc1ccc2c(c1)N(C(=O)CN)C(=O)C(C)O2.
What is the InChIKey of 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one?
The InChIKey is GSZSMVYZYPOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-12(17)15(11(16)6-13)9-5-8(14-2)3-4-10(9)18-7/h3-5,7,14H,6,13H2,1-2H3.
What are the key properties of 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one?
4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one has a molecular weight of 249.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115151571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).