3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one

C13H16N2O3 — CID 115235713

IUPAC3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
SMILESCC(=O)CCNCc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H16N2O3/c1-9(16)5-6-14-8-10-3-4-11-12(7-10)18-13(17)15(11)2/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyVYTOFHSUWFDNTL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.20
Rot. Bonds5

About 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one

3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one (PubChem CID 115235713) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
PubChem CID115235713
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
SMILESCC(=O)CCNCc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H16N2O3/c1-9(16)5-6-14-8-10-3-4-11-12(7-10)18-13(17)15(11)2/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyVYTOFHSUWFDNTL-UHFFFAOYSA-N
XLogP1.20
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one (CID 115235713) is 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one is CC(=O)CCNCc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one?
The InChIKey is VYTOFHSUWFDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)5-6-14-8-10-3-4-11-12(7-10)18-13(17)15(11)2/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one?
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 115235713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).