3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide

C20H20N2O4 — CID 2551403

IUPAC3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H20N2O4/c1-13(2)11-19(24)21-15-9-7-14(8-10-15)17(23)12-22-16-5-3-4-6-18(16)26-20(22)25/h3-10,13H,11-12H2,1-2H3,(H,21,24)
InChIKeyBPUDHGHUCJPSAB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.46
Rot. Bonds6

About 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide

3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide (PubChem CID 2551403) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide
PubChem CID2551403
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H20N2O4/c1-13(2)11-19(24)21-15-9-7-14(8-10-15)17(23)12-22-16-5-3-4-6-18(16)26-20(22)25/h3-10,13H,11-12H2,1-2H3,(H,21,24)
InChIKeyBPUDHGHUCJPSAB-UHFFFAOYSA-N
XLogP3.46
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide (CID 2551403) is 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide?
The InChIKey is BPUDHGHUCJPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(2)11-19(24)21-15-9-7-14(8-10-15)17(23)12-22-16-5-3-4-6-18(16)26-20(22)25/h3-10,13H,11-12H2,1-2H3,(H,21,24).
What are the key properties of 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide?
3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide has a molecular weight of 352.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]phenyl]butanamide is sourced from PubChem (CID 2551403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).