(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide

C14H13NO3 — CID 114389707

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
SMILESC#CC(C)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c1-3-10(2)15-14(16)7-5-11-4-6-12-13(8-11)18-9-17-12/h1,4-8,10H,9H2,2H3,(H,15,16)/b7-5+
InChIKeyJYYFMPBCOAOLDP-FNORWQNLSA-N
MW243.26 g/mol
LogP1.57
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide (PubChem CID 114389707) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
PubChem CID114389707
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
SMILESC#CC(C)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c1-3-10(2)15-14(16)7-5-11-4-6-12-13(8-11)18-9-17-12/h1,4-8,10H,9H2,2H3,(H,15,16)/b7-5+
InChIKeyJYYFMPBCOAOLDP-FNORWQNLSA-N
XLogP1.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
CID 115647253
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide (CID 114389707) is (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide is C#CC(C)NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide?
The InChIKey is JYYFMPBCOAOLDP-FNORWQNLSA-N. The full InChI is InChI=1S/C14H13NO3/c1-3-10(2)15-14(16)7-5-11-4-6-12-13(8-11)18-9-17-12/h1,4-8,10H,9H2,2H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide has a molecular weight of 243.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide is sourced from PubChem (CID 114389707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).