(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide

C22H24N2O2 — CID 35211768

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C22H24N2O2/c25-22(9-7-17-6-8-21-19(14-17)11-13-26-21)23-15-18-10-12-24(16-18)20-4-2-1-3-5-20/h1-9,14,18H,10-13,15-16H2,(H,23,25)/b9-7+/t18-/m1/s1
InChIKeyYUSWANDLXHQXLG-PDFOZTTASA-N
MW348.45 g/mol
LogP3.28
Rot. Bonds5

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 35211768) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID35211768
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C22H24N2O2/c25-22(9-7-17-6-8-21-19(14-17)11-13-26-21)23-15-18-10-12-24(16-18)20-4-2-1-3-5-20/h1-9,14,18H,10-13,15-16H2,(H,23,25)/b9-7+/t18-/m1/s1
InChIKeyYUSWANDLXHQXLG-PDFOZTTASA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.28
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

N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617872
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 38442601
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
N-(1-benzylpiperidin-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55645166
3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 111337709
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylcyclobutyl)methyl]prop-2-enamide
CID 24614598
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 51297180
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 55798240
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-naphthalen-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 166217284

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide (CID 35211768) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)NC[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is YUSWANDLXHQXLG-PDFOZTTASA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(9-7-17-6-8-21-19(14-17)11-13-26-21)23-15-18-10-12-24(16-18)20-4-2-1-3-5-20/h1-9,14,18H,10-13,15-16H2,(H,23,25)/b9-7+/t18-/m1/s1.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 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-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 35211768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).