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

C12H15N3O3 — CID 110838408

IUPAC6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
SMILESCNCC(C)C(=O)n1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C12H15N3O3/c1-7(6-14-2)11(16)15-9-4-3-8(13)5-10(9)18-12(15)17/h3-5,7,14H,6,13H2,1-2H3
InChIKeyKBRPBYXCPTXEDW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.67
Rot. Bonds3

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

6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one (PubChem CID 110838408) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
PubChem CID110838408
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
SMILESCNCC(C)C(=O)n1c(=O)oc2cc(N)ccc21
InChIInChI=1S/C12H15N3O3/c1-7(6-14-2)11(16)15-9-4-3-8(13)5-10(9)18-12(15)17/h3-5,7,14H,6,13H2,1-2H3
InChIKeyKBRPBYXCPTXEDW-UHFFFAOYSA-N
XLogP0.67
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112523020
6-amino-3-[2-(2-fluorophenyl)acetyl]-1,3-benzoxazol-2-one
CID 110662109
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 61307519
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-pentan-3-ylacetamide
CID 61489818
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 61307344
N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112523008
6-amino-3-[2-(aminomethyl)pyridine-4-carbonyl]-1,3-benzoxazol-2-one
CID 112522920
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
6-amino-3-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-benzoxazol-2-one
CID 110662069
6-amino-3-(1-methylindole-4-carbonyl)-1,3-benzoxazol-2-one
CID 112523032
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one (CID 110838408) is 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one is CNCC(C)C(=O)n1c(=O)oc2cc(N)ccc21.
What is the InChIKey of 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
The InChIKey is KBRPBYXCPTXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7(6-14-2)11(16)15-9-4-3-8(13)5-10(9)18-12(15)17/h3-5,7,14H,6,13H2,1-2H3.
What are the key properties of 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-methyl-3-(methylamino)propanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110838408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).