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

C15H18N4O3 — CID 53498532

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1cnnc1CNC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N4O3/c1-2-19-10-17-18-14(19)9-16-15(20)8-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,20)
InChIKeyASLVCOKHGKEKKK-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.93
Rot. Bonds5

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 53498532) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID53498532
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1cnnc1CNC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N4O3/c1-2-19-10-17-18-14(19)9-16-15(20)8-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,20)
InChIKeyASLVCOKHGKEKKK-UHFFFAOYSA-N
XLogP0.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 53498532) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide is CCn1cnnc1CNC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is ASLVCOKHGKEKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-19-10-17-18-14(19)9-16-15(20)8-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 302.33 g/mol, XLogP of 0.93, 5 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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 53498532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).