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

C17H22N4O3 — CID 51099805

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2)n1cncn1
InChIInChI=1S/C17H22N4O3/c1-12(21-11-18-10-20-21)16(22)19-9-17(2,3)13-4-5-14-15(8-13)24-7-6-23-14/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,19,22)
InChIKeyZVXWAXXJCQOZEC-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.70
Rot. Bonds5

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 51099805) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID51099805
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2)n1cncn1
InChIInChI=1S/C17H22N4O3/c1-12(21-11-18-10-20-21)16(22)19-9-17(2,3)13-4-5-14-15(8-13)24-7-6-23-14/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,19,22)
InChIKeyZVXWAXXJCQOZEC-UHFFFAOYSA-N
XLogP1.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 51099805) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2)n1cncn1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ZVXWAXXJCQOZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(21-11-18-10-20-21)16(22)19-9-17(2,3)13-4-5-14-15(8-13)24-7-6-23-14/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 330.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 51099805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).