N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide

C14H17NO3 — CID 73010512

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-2-3-14(16)15-7-6-11-4-5-12-13(10-11)18-9-8-17-12/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyLUNWQOWWBJUOIR-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.69
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide (PubChem CID 73010512) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
PubChem CID73010512
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-2-3-14(16)15-7-6-11-4-5-12-13(10-11)18-9-8-17-12/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyLUNWQOWWBJUOIR-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 2677564
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-1-phenylurea
CID 113217470

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide (CID 73010512) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide is CC=CC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
The InChIKey is LUNWQOWWBJUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-14(16)15-7-6-11-4-5-12-13(10-11)18-9-8-17-12/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide has a molecular weight of 247.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide is sourced from PubChem (CID 73010512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).