3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide

C14H14N2O3 — CID 72690366

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
SMILESCC(C#N)CNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O3/c1-10(7-15)8-16-14(17)5-3-11-2-4-12-13(6-11)19-9-18-12/h2-6,10H,8-9H2,1H3,(H,16,17)
InChIKeyPRHHAVPSMOLTSH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.70
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide (PubChem CID 72690366) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
PubChem CID72690366
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
SMILESCC(C#N)CNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O3/c1-10(7-15)8-16-14(17)5-3-11-2-4-12-13(6-11)19-9-18-12/h2-6,10H,8-9H2,1H3,(H,16,17)
InChIKeyPRHHAVPSMOLTSH-UHFFFAOYSA-N
XLogP1.70
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.70
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-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide (CID 72690366) is 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide is CC(C#N)CNC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide?
The InChIKey is PRHHAVPSMOLTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10(7-15)8-16-14(17)5-3-11-2-4-12-13(6-11)19-9-18-12/h2-6,10H,8-9H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide has a molecular weight of 258.28 g/mol, XLogP of 1.70, 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-yl)-N-(2-cyanopropyl)prop-2-enamide is sourced from PubChem (CID 72690366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).