3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide

C13H16N2O3 — CID 110786464

IUPAC3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
SMILESCC(C)CC(=O)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H16N2O3/c1-8(2)5-12(16)14-7-9-3-4-10-11(6-9)18-13(17)15-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyTUCKQGSRAMRJQD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.78
Rot. Bonds4

About 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide

3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide (PubChem CID 110786464) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
PubChem CID110786464
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
SMILESCC(C)CC(=O)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H16N2O3/c1-8(2)5-12(16)14-7-9-3-4-10-11(6-9)18-13(17)15-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyTUCKQGSRAMRJQD-UHFFFAOYSA-N
XLogP1.78
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
3-methyl-N-[[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methyl]butanamide
CID 110350957
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
4-bromo-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110786482
4-(dimethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110794915
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile
CID 115130200

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
The IUPAC name of 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide (CID 110786464) is 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
The canonical SMILES for 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide is CC(C)CC(=O)NCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
The InChIKey is TUCKQGSRAMRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)5-12(16)14-7-9-3-4-10-11(6-9)18-13(17)15-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide?
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide has a molecular weight of 248.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide is sourced from PubChem (CID 110786464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).