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

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Related Compounds

2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
4-amino-N-(2-methoxyphenyl)benzamide
CID 2317363
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzamide
CID 53326601
Phthalimide, N-(3-(2-oxo-3-benzoxazolinyl)propyl)-
CID 210031
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947

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).