(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

C22H24N2O4 — CID 134026825

IUPAC(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)NC(C(N)=O)c1ccccc1)OC(C)C2
InChIInChI=1S/C22H24N2O4/c1-3-27-18-13-17-11-14(2)28-19(17)12-16(18)9-10-20(25)24-21(22(23)26)15-7-5-4-6-8-15/h4-10,12-14,21H,3,11H2,1-2H3,(H2,23,26)(H,24,25)/b10-9+
InChIKeyXFQLWORCNBLPGD-MDZDMXLPSA-N
MW380.44 g/mol
LogP2.76
Rot. Bonds7

About (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (PubChem CID 134026825) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
PubChem CID134026825
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)NC(C(N)=O)c1ccccc1)OC(C)C2
InChIInChI=1S/C22H24N2O4/c1-3-27-18-13-17-11-14(2)28-19(17)12-16(18)9-10-20(25)24-21(22(23)26)15-7-5-4-6-8-15/h4-10,12-14,21H,3,11H2,1-2H3,(H2,23,26)(H,24,25)/b10-9+
InChIKeyXFQLWORCNBLPGD-MDZDMXLPSA-N
XLogP2.76
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.76
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

N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775724
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9478071
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 55332311
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977048
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (CID 134026825) is (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)NC(C(N)=O)c1ccccc1)OC(C)C2.
What is the InChIKey of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The InChIKey is XFQLWORCNBLPGD-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-27-18-13-17-11-14(2)28-19(17)12-16(18)9-10-20(25)24-21(22(23)26)15-7-5-4-6-8-15/h4-10,12-14,21H,3,11H2,1-2H3,(H2,23,26)(H,24,25)/b10-9+.
What are the key properties of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide has a molecular weight of 380.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is sourced from PubChem (CID 134026825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).