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

C23H25N3O6 — CID 24791366

IUPAC3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1
InChIInChI=1S/C23H25N3O6/c1-28-17-5-4-16(19(13-17)29-2)9-10-24-21(27)7-8-22-25-26-23(32-22)12-15-3-6-18-20(11-15)31-14-30-18/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,24,27)
InChIKeyMBQIFBTYCLSFID-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.70
Rot. Bonds10

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

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 24791366) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID24791366
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1
InChIInChI=1S/C23H25N3O6/c1-28-17-5-4-16(19(13-17)29-2)9-10-24-21(27)7-8-22-25-26-23(32-22)12-15-3-6-18-20(11-15)31-14-30-18/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,24,27)
InChIKeyMBQIFBTYCLSFID-UHFFFAOYSA-N
XLogP2.70
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16187593
3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 23723747
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 24793057
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 24793106
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24818897
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(cyclobutylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16190617
N-(2,2-diethoxyethyl)-5-(3,4,5-trimethoxybenzyl)-1,3,4-oxadiazole-2-carboxamide
CID 16193513
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 24791683
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 24794313
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxybenzyl)-1,3,4-oxadiazole-2-carboxamide
CID 16762205
5-[(2H-1,3-Benzodioxol-5-YL)methyl]-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 6625523
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 14825595

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide (CID 24791366) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is MBQIFBTYCLSFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-28-17-5-4-16(19(13-17)29-2)9-10-24-21(27)7-8-22-25-26-23(32-22)12-15-3-6-18-20(11-15)31-14-30-18/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,24,27).
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide?
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 439.47 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-(2,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 24791366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).