N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide

C12H12N2O4 — CID 115176328

IUPACN-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
SMILESCC(=O)CC(=O)N(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N2O4/c1-7(15)5-11(16)14(2)8-3-4-10-9(6-8)13-12(17)18-10/h3-4,6H,5H2,1-2H3,(H,13,17)
InChIKeyLONZDHQXHSOYBD-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.06
Rot. Bonds3

About N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide

N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide (PubChem CID 115176328) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide.

Molecular Properties

Compound NameN-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
PubChem CID115176328
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
SMILESCC(=O)CC(=O)N(C)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N2O4/c1-7(15)5-11(16)14(2)8-3-4-10-9(6-8)13-12(17)18-10/h3-4,6H,5H2,1-2H3,(H,13,17)
InChIKeyLONZDHQXHSOYBD-UHFFFAOYSA-N
XLogP1.06
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
CID 117043254
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115214763
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169877
N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The IUPAC name of N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide (CID 115176328) is N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide.
What is the SMILES notation for N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The canonical SMILES for N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide is CC(=O)CC(=O)N(C)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The InChIKey is LONZDHQXHSOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(15)5-11(16)14(2)8-3-4-10-9(6-8)13-12(17)18-10/h3-4,6H,5H2,1-2H3,(H,13,17).
What are the key properties of N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide has a molecular weight of 248.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide is sourced from PubChem (CID 115176328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).