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

C17H23NO3 — CID 110712161

IUPACN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO3/c1-13(2)11-17(19)18-8-4-3-5-14-6-7-15-16(12-14)21-10-9-20-15/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,18,19)/b5-3+
InChIKeyZEXCTVFUIFIBGB-HWKANZROSA-N
MW289.37 g/mol
LogP3.02
Rot. Bonds6

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

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide (PubChem CID 110712161) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
PubChem CID110712161
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO3/c1-13(2)11-17(19)18-8-4-3-5-14-6-7-15-16(12-14)21-10-9-20-15/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,18,19)/b5-3+
InChIKeyZEXCTVFUIFIBGB-HWKANZROSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.02
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]-2-phenylacetamide
CID 110712178
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
CID 110712183
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
CID 110712192
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
3-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 110789828
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
CID 110712195
11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 585120
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 6442405
(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
CID 6324843

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide?
The IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide (CID 110712161) is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide.
What is the SMILES notation for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide?
The canonical SMILES for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide is CC(C)CC(=O)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]-3-methylbutanamide?
The InChIKey is ZEXCTVFUIFIBGB-HWKANZROSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(2)11-17(19)18-8-4-3-5-14-6-7-15-16(12-14)21-10-9-20-15/h3,5-7,12-13H,4,8-11H2,1-2H3,(H,18,19)/b5-3+.
What are the key properties of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide?
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide has a molecular weight of 289.37 g/mol, XLogP of 3.02, 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]-3-methylbutanamide is sourced from PubChem (CID 110712161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).