3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one

C19H19NO3 — CID 23879735

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(C)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO3/c1-13-3-5-15(6-4-13)17(21)11-14(2)20-16-7-8-18-19(12-16)23-10-9-22-18/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyXWWIBJBNFKVUCV-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.96
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 23879735) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
PubChem CID23879735
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(C)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO3/c1-13-3-5-15(6-4-13)17(21)11-14(2)20-16-7-8-18-19(12-16)23-10-9-22-18/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyXWWIBJBNFKVUCV-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
CID 1292594
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53010752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylphenyl)methyl]propanediamide
CID 108945839

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one (CID 23879735) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one is CC(=CC(=O)c1ccc(C)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is XWWIBJBNFKVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-3-5-15(6-4-13)17(21)11-14(2)20-16-7-8-18-19(12-16)23-10-9-22-18/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 23879735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).