2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide

C17H20N4O3 — CID 53498849

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N4O3/c1-20(11-16-19-18-15-3-2-6-21(15)16)17(22)10-12-4-5-13-14(9-12)24-8-7-23-13/h4-5,9H,2-3,6-8,10-11H2,1H3
InChIKeyVBEILAIEGSBMKU-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.20
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide (PubChem CID 53498849) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide
PubChem CID53498849
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N4O3/c1-20(11-16-19-18-15-3-2-6-21(15)16)17(22)10-12-4-5-13-14(9-12)24-8-7-23-13/h4-5,9H,2-3,6-8,10-11H2,1H3
InChIKeyVBEILAIEGSBMKU-UHFFFAOYSA-N
XLogP1.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide with MolForge

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Related Compounds

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CID 53498532
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CID 53505530

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide (CID 53498849) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide is CN(Cc1nnc2n1CCC2)C(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide?
The InChIKey is VBEILAIEGSBMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(11-16-19-18-15-3-2-6-21(15)16)17(22)10-12-4-5-13-14(9-12)24-8-7-23-13/h4-5,9H,2-3,6-8,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide has a molecular weight of 328.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 53498849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).