6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one

C13H16N2O3 — CID 115235843

IUPAC6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)CCN(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H16N2O3/c1-9(16)5-6-15(2)8-10-3-4-11-12(7-10)18-13(17)14-11/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyXLVLEIFWJDOEPT-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.53
Rot. Bonds5

About 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one

6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115235843) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115235843
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)CCN(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H16N2O3/c1-9(16)5-6-15(2)8-10-3-4-11-12(7-10)18-13(17)14-11/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyXLVLEIFWJDOEPT-UHFFFAOYSA-N
XLogP1.53
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169282
2-hydroxy-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115140837
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
5-[[methyl(4-oxopentyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 115236618
6-[[methyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115208343
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
CID 115223434
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one (CID 115235843) is 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one is CC(=O)CCN(C)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XLVLEIFWJDOEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)5-6-15(2)8-10-3-4-11-12(7-10)18-13(17)14-11/h3-4,7H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115235843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).