N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide

C24H27N3O4 — CID 83281479

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)N(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)CCc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-3-17(2)27(23(28)12-9-18-7-5-4-6-8-18)14-13-22-25-24(26-31-22)19-10-11-20-21(15-19)30-16-29-20/h4-8,10-11,15,17H,3,9,12-14,16H2,1-2H3
InChIKeyPNHKXGZCLLGKSK-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.27
Rot. Bonds9

About N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide

N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 83281479) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide
PubChem CID83281479
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)N(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)CCc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-3-17(2)27(23(28)12-9-18-7-5-4-6-8-18)14-13-22-25-24(26-31-22)19-10-11-20-21(15-19)30-16-29-20/h4-8,10-11,15,17H,3,9,12-14,16H2,1-2H3
InChIKeyPNHKXGZCLLGKSK-UHFFFAOYSA-N
XLogP4.27
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
3-phenyl-N-(1-phenylethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 83281075
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 83280363
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 1250310
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-benzyl-4-(trifluoromethyl)benzamide
CID 83290392
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-cyclohexyl-2-phenylmethoxyacetamide
CID 83289884
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514999
N-butan-2-yl-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83284747
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
N-butan-2-yl-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 83281491
N-butan-2-yl-2-chloro-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288758
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide (CID 83281479) is N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide is CCC(C)N(CCc1nc(-c2ccc3c(c2)OCO3)no1)C(=O)CCc1ccccc1.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is PNHKXGZCLLGKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-17(2)27(23(28)12-9-18-7-5-4-6-8-18)14-13-22-25-24(26-31-22)19-10-11-20-21(15-19)30-16-29-20/h4-8,10-11,15,17H,3,9,12-14,16H2,1-2H3.
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide?
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 421.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 83281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).