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

C22H23N3O4 — CID 24793106

IUPAC3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
SMILESCN(CCc1ccccc1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C22H23N3O4/c1-25(12-11-16-5-3-2-4-6-16)22(26)10-9-20-23-24-21(29-20)14-17-7-8-18-19(13-17)28-15-27-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyINDDKOMUNSBEMB-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.02
Rot. Bonds8

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

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide (PubChem CID 24793106) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
PubChem CID24793106
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
SMILESCN(CCc1ccccc1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C22H23N3O4/c1-25(12-11-16-5-3-2-4-6-16)22(26)10-9-20-23-24-21(29-20)14-17-7-8-18-19(13-17)28-15-27-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyINDDKOMUNSBEMB-UHFFFAOYSA-N
XLogP3.02
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Benzo[1,3]dioxol-5-ylmethyl-5-methylsulfanyl-[1,3,4]oxadiazole
CID 651773
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16187593
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 24793057
1-(1-{3-[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-1-propanone
CID 24817469
1-{3-[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-propoxypiperidine
CID 24817470
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24818897
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(cyclobutylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16190617
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide
CID 24791366
3-[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one
CID 24816915
2-(1,3-Benzodioxol-5-yl)-5-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,3,4-oxadiazole
CID 16188901
1-{3-[5-(2,5-Dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine
CID 16190494

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide (CID 24793106) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide is CN(CCc1ccccc1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
The InChIKey is INDDKOMUNSBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25(12-11-16-5-3-2-4-6-16)22(26)10-9-20-23-24-21(29-20)14-17-7-8-18-19(13-17)28-15-27-18/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide?
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide has a molecular weight of 393.44 g/mol, XLogP of 3.02, 8 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-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 24793106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).