(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide

C25H28N2O4 — CID 75464358

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)Nc1cccc(C(=O)N2CCCCC2CCO)c1
InChIInChI=1S/C25H28N2O4/c28-14-11-22-6-1-2-13-27(22)25(30)20-4-3-5-21(17-20)26-24(29)10-8-18-7-9-23-19(16-18)12-15-31-23/h3-5,7-10,16-17,22,28H,1-2,6,11-15H2,(H,26,29)/b10-8+
InChIKeyWBJSEOBDGJEYKT-CSKARUKUSA-N
MW420.51 g/mol
LogP3.65
Rot. Bonds6

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 75464358) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID75464358
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)Nc1cccc(C(=O)N2CCCCC2CCO)c1
InChIInChI=1S/C25H28N2O4/c28-14-11-22-6-1-2-13-27(22)25(30)20-4-3-5-21(17-20)26-24(29)10-8-18-7-9-23-19(16-18)12-15-31-23/h3-5,7-10,16-17,22,28H,1-2,6,11-15H2,(H,26,29)/b10-8+
InChIKeyWBJSEOBDGJEYKT-CSKARUKUSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide
CID 72689268
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 75464729
N-[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 66262101
[2-(2-hydroxyethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60742117
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 35830940
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 75464358) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)Nc1cccc(C(=O)N2CCCCC2CCO)c1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is WBJSEOBDGJEYKT-CSKARUKUSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-14-11-22-6-1-2-13-27(22)25(30)20-4-3-5-21(17-20)26-24(29)10-8-18-7-9-23-19(16-18)12-15-31-23/h3-5,7-10,16-17,22,28H,1-2,6,11-15H2,(H,26,29)/b10-8+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 75464358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).