3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one

C12H14N2O3 — CID 115235442

IUPAC3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
SMILESCC(=O)CCNc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H14N2O3/c1-8(15)5-6-13-9-3-4-11-10(7-9)14(2)12(16)17-11/h3-4,7,13H,5-6H2,1-2H3
InChIKeyDNOQJVFOUKUZHQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.52
Rot. Bonds4

About 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one

3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one (PubChem CID 115235442) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
PubChem CID115235442
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
SMILESCC(=O)CCNc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H14N2O3/c1-8(15)5-6-13-9-3-4-11-10(7-9)14(2)12(16)17-11/h3-4,7,13H,5-6H2,1-2H3
InChIKeyDNOQJVFOUKUZHQ-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
CID 115233318
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
5-(methoxymethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115258275
2-[2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]ethyl]isoindole-1,3-dione
CID 75478267
5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122894
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115246757
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
3-(2-fluorophenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110607968
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one (CID 115235442) is 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one is CC(=O)CCNc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one?
The InChIKey is DNOQJVFOUKUZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(15)5-6-13-9-3-4-11-10(7-9)14(2)12(16)17-11/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one?
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.52, 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-oxobutylamino)-1,3-benzoxazol-2-one is sourced from PubChem (CID 115235442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).