2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide

C21H21N3O4 — CID 110632254

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NCCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H21N3O4/c25-19(14-15-8-9-17-18(13-15)27-12-11-26-17)22-10-4-7-20-23-21(24-28-20)16-5-2-1-3-6-16/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25)
InChIKeyULBDMPDEKWAEIN-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.80
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide (PubChem CID 110632254) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
PubChem CID110632254
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NCCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H21N3O4/c25-19(14-15-8-9-17-18(13-15)27-12-11-26-17)22-10-4-7-20-23-21(24-28-20)16-5-2-1-3-6-16/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25)
InChIKeyULBDMPDEKWAEIN-UHFFFAOYSA-N
XLogP2.80
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762518
N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-2-thiophen-2-ylacetamide
CID 110293651
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
1,1-dimethyl-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 110293678
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxypropyl)acetamide
CID 92670427
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
3-phenoxy-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]propanamide
CID 110293659
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide (CID 110632254) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide is O=C(Cc1ccc2c(c1)OCCO2)NCCCc1nc(-c2ccccc2)no1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide?
The InChIKey is ULBDMPDEKWAEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19(14-15-8-9-17-18(13-15)27-12-11-26-17)22-10-4-7-20-23-21(24-28-20)16-5-2-1-3-6-16/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,22,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide is sourced from PubChem (CID 110632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).