3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one

C17H15NO3 — CID 896427

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO3/c1-12(9-15(19)13-5-3-2-4-6-13)18-14-7-8-16-17(10-14)21-11-20-16/h2-10,18H,11H2,1H3
InChIKeyHKWZBHJLUFDHNB-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.61
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one

3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one (PubChem CID 896427) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
PubChem CID896427
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO3/c1-12(9-15(19)13-5-3-2-4-6-13)18-14-7-8-16-17(10-14)21-11-20-16/h2-10,18H,11H2,1H3
InChIKeyHKWZBHJLUFDHNB-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.61
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 23879735
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
CID 108969732
N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
CID 46948137
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one (CID 896427) is 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one is CC(=CC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one?
The InChIKey is HKWZBHJLUFDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(9-15(19)13-5-3-2-4-6-13)18-14-7-8-16-17(10-14)21-11-20-16/h2-10,18H,11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one?
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 896427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).