3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide

C21H21N3O4 — CID 26397296

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
SMILESCN(CCc1ccccc1)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C21H21N3O4/c1-24(12-11-15-5-3-2-4-6-15)20(25)10-9-19-22-23-21(28-19)16-7-8-17-18(13-16)27-14-26-17/h2-8,13H,9-12,14H2,1H3
InChIKeyQLUYEINCXUYBSD-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.10
Rot. Bonds7

About 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide (PubChem CID 26397296) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
PubChem CID26397296
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
SMILESCN(CCc1ccccc1)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C21H21N3O4/c1-24(12-11-15-5-3-2-4-6-15)20(25)10-9-19-22-23-21(28-19)16-7-8-17-18(13-16)27-14-26-17/h2-8,13H,9-12,14H2,1H3
InChIKeyQLUYEINCXUYBSD-UHFFFAOYSA-N
XLogP3.10
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxyethyl)-N-propan-2-ylpropanamide
CID 42113274
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42195492
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 31105412
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide
CID 112837372
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
CID 2572662
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 25280667
N-(2-phenylethyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 112795876
N-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanecarboxamide
CID 125419283
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide
CID 83281479
N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 39714352
methyl 4-[[methyl-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]amino]methyl]benzoate
CID 37414906
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide (CID 26397296) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide is CN(CCc1ccccc1)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
The InChIKey is QLUYEINCXUYBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-24(12-11-15-5-3-2-4-6-15)20(25)10-9-19-22-23-21(28-19)16-7-8-17-18(13-16)27-14-26-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide has a molecular weight of 379.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 26397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).