N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C18H15N3O3 — CID 24611025

IUPACN-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCC(C(=O)Nc1ccc(CC#N)cc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H15N3O3/c1-12(21-15-4-2-3-5-16(15)24-18(21)23)17(22)20-14-8-6-13(7-9-14)10-11-19/h2-9,12H,10H2,1H3,(H,20,22)
InChIKeyGMRCBJZDJYDJSO-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.86
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 24611025) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID24611025
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCC(C(=O)Nc1ccc(CC#N)cc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H15N3O3/c1-12(21-15-4-2-3-5-16(15)24-18(21)23)17(22)20-14-8-6-13(7-9-14)10-11-19/h2-9,12H,10H2,1H3,(H,20,22)
InChIKeyGMRCBJZDJYDJSO-UHFFFAOYSA-N
XLogP2.86
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886763
N-(4-acetylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886772
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414
(2S)-N-(4-cyclopentylsulfanylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 37400112
methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 24608479
N-(4-morpholin-2-ylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 167846132
(2S)-N'-[2-(4-chlorophenyl)acetyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 26041420
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
(2R)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 99773500
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42934146
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 24611025) is N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CC(C(=O)Nc1ccc(CC#N)cc1)n1c(=O)oc2ccccc21.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is GMRCBJZDJYDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12(21-15-4-2-3-5-16(15)24-18(21)23)17(22)20-14-8-6-13(7-9-14)10-11-19/h2-9,12H,10H2,1H3,(H,20,22).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 321.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 24611025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).