3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one

C12H14N2O3 — CID 82496255

IUPAC3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
SMILESCNCCC(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H14N2O3/c1-13-6-5-10(15)8-3-4-11-9(7-8)14(2)12(16)17-11/h3-4,7,13H,5-6H2,1-2H3
InChIKeyGYWMVFHNFPRANO-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.92
Rot. Bonds4

About 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one

3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one (PubChem CID 82496255) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
PubChem CID82496255
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
SMILESCNCCC(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H14N2O3/c1-13-6-5-10(15)8-3-4-11-9(7-8)14(2)12(16)17-11/h3-4,7,13H,5-6H2,1-2H3
InChIKeyGYWMVFHNFPRANO-UHFFFAOYSA-N
XLogP0.92
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 82493952
5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 116917882
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
1,3-dimethyl-5-[3-(methylamino)propanoyl]benzimidazol-2-one
CID 82498508
N',3-dimethyl-2-oxo-1,3-benzoxazole-5-carbohydrazide
CID 116846930
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683274

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one (CID 82496255) is 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one is CNCCC(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
The InChIKey is GYWMVFHNFPRANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-6-5-10(15)8-3-4-11-9(7-8)14(2)12(16)17-11/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one?
3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 82496255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).