N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide

C12H13NO3 — CID 18357874

IUPACN-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=COc2ccccc2O1
InChIInChI=1S/C12H13NO3/c1-9(14)13-7-6-10-8-15-11-4-2-3-5-12(11)16-10/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyYTUPMMGDLLXQSN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.83
Rot. Bonds3

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

N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide (PubChem CID 18357874) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide
PubChem CID18357874
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=COc2ccccc2O1
InChIInChI=1S/C12H13NO3/c1-9(14)13-7-6-10-8-15-11-4-2-3-5-12(11)16-10/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyYTUPMMGDLLXQSN-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide?
The IUPAC name of N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide (CID 18357874) is N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide is CC(=O)NCCC1=COc2ccccc2O1.
What is the InChIKey of N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide?
The InChIKey is YTUPMMGDLLXQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(14)13-7-6-10-8-15-11-4-2-3-5-12(11)16-10/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide?
N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide has a molecular weight of 219.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-benzodioxin-3-yl)ethyl]acetamide is sourced from PubChem (CID 18357874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).