N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide

C21H22N4O3 — CID 46958302

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NC(CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O3/c26-21(13-25-15-22-14-23-25)24-18(8-6-16-4-2-1-3-5-16)17-7-9-19-20(12-17)28-11-10-27-19/h1-5,7,9,12,14-15,18H,6,8,10-11,13H2,(H,24,26)
InChIKeySLWBWRWMVHTWKB-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.54
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 46958302) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID46958302
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NC(CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O3/c26-21(13-25-15-22-14-23-25)24-18(8-6-16-4-2-1-3-5-16)17-7-9-19-20(12-17)28-11-10-27-19/h1-5,7,9,12,14-15,18H,6,8,10-11,13H2,(H,24,26)
InChIKeySLWBWRWMVHTWKB-UHFFFAOYSA-N
XLogP2.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 46958302) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NC(CCc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is SLWBWRWMVHTWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21(13-25-15-22-14-23-25)24-18(8-6-16-4-2-1-3-5-16)17-7-9-19-20(12-17)28-11-10-27-19/h1-5,7,9,12,14-15,18H,6,8,10-11,13H2,(H,24,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 46958302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).