(E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide

C21H18N4O2 — CID 45225344

IUPAC(E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1ccccn1)NCC1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C21H18N4O2/c26-21(7-5-17-3-1-2-8-23-17)25-13-18-12-16-11-15(4-6-20(16)27-18)19-14-22-9-10-24-19/h1-11,14,18H,12-13H2,(H,25,26)/b7-5+
InChIKeyOLAACMSXUHZEHJ-FNORWQNLSA-N
MW358.40 g/mol
LogP2.67
Rot. Bonds5

About (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide

(E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide (PubChem CID 45225344) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide
PubChem CID45225344
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1ccccn1)NCC1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C21H18N4O2/c26-21(7-5-17-3-1-2-8-23-17)25-13-18-12-16-11-15(4-6-20(16)27-18)19-14-22-9-10-24-19/h1-11,14,18H,12-13H2,(H,25,26)/b7-5+
InChIKeyOLAACMSXUHZEHJ-FNORWQNLSA-N
XLogP2.67
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide (CID 45225344) is (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide is O=C(/C=C/c1ccccn1)NCC1Cc2cc(-c3cnccn3)ccc2O1.
What is the InChIKey of (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide?
The InChIKey is OLAACMSXUHZEHJ-FNORWQNLSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-21(7-5-17-3-1-2-8-23-17)25-13-18-12-16-11-15(4-6-20(16)27-18)19-14-22-9-10-24-19/h1-11,14,18H,12-13H2,(H,25,26)/b7-5+.
What are the key properties of (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide?
(E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide has a molecular weight of 358.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 45225344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).