N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide

C14H17NO3 — CID 66875775

IUPACN-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C14H17NO3/c1-11(16)15-8-7-13-9-18-14(10-17-13)12-5-3-2-4-6-12/h2-3,5,9-10H,4,6-8H2,1H3,(H,15,16)
InChIKeyLSUSSUYJAJZXFC-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide

N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide (PubChem CID 66875775) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide
PubChem CID66875775
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide
SMILESCC(=O)NCCC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C14H17NO3/c1-11(16)15-8-7-13-9-18-14(10-17-13)12-5-3-2-4-6-12/h2-3,5,9-10H,4,6-8H2,1H3,(H,15,16)
InChIKeyLSUSSUYJAJZXFC-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide?
The IUPAC name of N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide (CID 66875775) is N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide is CC(=O)NCCC1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide?
The InChIKey is LSUSSUYJAJZXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11(16)15-8-7-13-9-18-14(10-17-13)12-5-3-2-4-6-12/h2-3,5,9-10H,4,6-8H2,1H3,(H,15,16).
What are the key properties of N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide?
N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide has a molecular weight of 247.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]acetamide is sourced from PubChem (CID 66875775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).