N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide

C14H19NO3 — CID 70119901

IUPACN-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cccc2c1OC(C)CO2
InChIInChI=1S/C14H19NO3/c1-10-9-17-13-7-3-5-12(14(13)18-10)6-4-8-15-11(2)16/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,15,16)
InChIKeyGJEAMOREJBBSDU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds4

About N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide

N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide (PubChem CID 70119901) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide
PubChem CID70119901
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cccc2c1OC(C)CO2
InChIInChI=1S/C14H19NO3/c1-10-9-17-13-7-3-5-12(14(13)18-10)6-4-8-15-11(2)16/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,15,16)
InChIKeyGJEAMOREJBBSDU-UHFFFAOYSA-N
XLogP1.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide?
The IUPAC name of N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide (CID 70119901) is N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide?
The canonical SMILES for N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide is CC(=O)NCCCc1cccc2c1OC(C)CO2.
What is the InChIKey of N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide?
The InChIKey is GJEAMOREJBBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-9-17-13-7-3-5-12(14(13)18-10)6-4-8-15-11(2)16/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide?
N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide has a molecular weight of 249.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propyl]acetamide is sourced from PubChem (CID 70119901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).