(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C25H24N2O2 — CID 60558581

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)N(CCc1ccccc1)Cc1cccnc1
InChIInChI=1S/C25H24N2O2/c28-25(11-9-21-8-10-24-23(17-21)13-16-29-24)27(19-22-7-4-14-26-18-22)15-12-20-5-2-1-3-6-20/h1-11,14,17-18H,12-13,15-16,19H2/b11-9+
InChIKeyQRXHUCJMPWHOSU-PKNBQFBNSA-N
MW384.48 g/mol
LogP4.30
Rot. Bonds7

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 60558581) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID60558581
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)N(CCc1ccccc1)Cc1cccnc1
InChIInChI=1S/C25H24N2O2/c28-25(11-9-21-8-10-24-23(17-21)13-16-29-24)27(19-22-7-4-14-26-18-22)15-12-20-5-2-1-3-6-20/h1-11,14,17-18H,12-13,15-16,19H2/b11-9+
InChIKeyQRXHUCJMPWHOSU-PKNBQFBNSA-N
XLogP4.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 60558581) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)N(CCc1ccccc1)Cc1cccnc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is QRXHUCJMPWHOSU-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H24N2O2/c28-25(11-9-21-8-10-24-23(17-21)13-16-29-24)27(19-22-7-4-14-26-18-22)15-12-20-5-2-1-3-6-20/h1-11,14,17-18H,12-13,15-16,19H2/b11-9+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 60558581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).