N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide

C20H21NO3 — CID 110712178

IUPACN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO3/c22-20(15-16-6-2-1-3-7-16)21-11-5-4-8-17-9-10-18-19(14-17)24-13-12-23-18/h1-4,6-10,14H,5,11-13,15H2,(H,21,22)/b8-4+
InChIKeyDSJOGHTZGVIOPR-XBXARRHUSA-N
MW323.39 g/mol
LogP3.22
Rot. Bonds6

About N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide (PubChem CID 110712178) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
PubChem CID110712178
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCC/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO3/c22-20(15-16-6-2-1-3-7-16)21-11-5-4-8-17-9-10-18-19(14-17)24-13-12-23-18/h1-4,6-10,14H,5,11-13,15H2,(H,21,22)/b8-4+
InChIKeyDSJOGHTZGVIOPR-XBXARRHUSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.22
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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Related Compounds

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
CID 110712161
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
CID 110712183
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
CID 110712195
N-[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethyl]-2-phenylacetamide
CID 113063051
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-phenylacetamide
CID 110790434
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
CID 110712192

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide?
The IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide (CID 110712178) is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide?
The canonical SMILES for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCC/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide?
The InChIKey is DSJOGHTZGVIOPR-XBXARRHUSA-N. The full InChI is InChI=1S/C20H21NO3/c22-20(15-16-6-2-1-3-7-16)21-11-5-4-8-17-9-10-18-19(14-17)24-13-12-23-18/h1-4,6-10,14H,5,11-13,15H2,(H,21,22)/b8-4+.
What are the key properties of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide?
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide has a molecular weight of 323.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide is sourced from PubChem (CID 110712178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).