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

C19H19NO3 — CID 43010791

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-14(16-5-3-2-4-6-16)12-20-19(21)10-8-15-7-9-17-18(11-15)23-13-22-17/h2-11,14H,12-13H2,1H3,(H,20,21)/b10-8+
InChIKeyIDVYREZJSNKHAZ-CSKARUKUSA-N
MW309.37 g/mol
LogP3.35
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide (PubChem CID 43010791) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
PubChem CID43010791
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-14(16-5-3-2-4-6-16)12-20-19(21)10-8-15-7-9-17-18(11-15)23-13-22-17/h2-11,14H,12-13H2,1H3,(H,20,21)/b10-8+
InChIKeyIDVYREZJSNKHAZ-CSKARUKUSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
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
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
(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
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide (CID 43010791) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide is CC(CNC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide?
The InChIKey is IDVYREZJSNKHAZ-CSKARUKUSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14(16-5-3-2-4-6-16)12-20-19(21)10-8-15-7-9-17-18(11-15)23-13-22-17/h2-11,14H,12-13H2,1H3,(H,20,21)/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 3.35, 5 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-(2-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 43010791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).