(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide

C23H20N2O3 — CID 78779317

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NC(c1ccccc1)c1ccccn1
InChIInChI=1S/C23H20N2O3/c26-22(12-10-17-9-11-20-21(16-17)28-15-14-27-20)25-23(18-6-2-1-3-7-18)19-8-4-5-13-24-19/h1-13,16,23H,14-15H2,(H,25,26)/b12-10+
InChIKeyWFBXOZHUMSZBHB-ZRDIBKRKSA-N
MW372.42 g/mol
LogP3.77
Rot. Bonds5

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide (PubChem CID 78779317) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
PubChem CID78779317
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NC(c1ccccc1)c1ccccn1
InChIInChI=1S/C23H20N2O3/c26-22(12-10-17-9-11-20-21(16-17)28-15-14-27-20)25-23(18-6-2-1-3-7-18)19-8-4-5-13-24-19/h1-13,16,23H,14-15H2,(H,25,26)/b12-10+
InChIKeyWFBXOZHUMSZBHB-ZRDIBKRKSA-N
XLogP3.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.77
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

(Z)-3-(4-nitrophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 92953064
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 43008375
(E)-3-(5-bromofuran-2-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide
CID 46797124
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide
CID 121176257
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9148750
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide (CID 78779317) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)NC(c1ccccc1)c1ccccn1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide?
The InChIKey is WFBXOZHUMSZBHB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-22(12-10-17-9-11-20-21(16-17)28-15-14-27-20)25-23(18-6-2-1-3-7-18)19-8-4-5-13-24-19/h1-13,16,23H,14-15H2,(H,25,26)/b12-10+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide has a molecular weight of 372.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[phenyl(pyridin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 78779317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).