3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C25H30N2O4 — CID 76857304

IUPAC3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCOc1cc2c(cc1C=CC(=O)N(C)CC(=O)Nc1ccccc1CC)OC(C)C2
InChIInChI=1S/C25H30N2O4/c1-5-18-9-7-8-10-21(18)26-24(28)16-27(4)25(29)12-11-19-14-23-20(13-17(3)31-23)15-22(19)30-6-2/h7-12,14-15,17H,5-6,13,16H2,1-4H3,(H,26,28)
InChIKeyVEQGPNZHJOKVLR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.08
Rot. Bonds8

About 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 76857304) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID76857304
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCCOc1cc2c(cc1C=CC(=O)N(C)CC(=O)Nc1ccccc1CC)OC(C)C2
InChIInChI=1S/C25H30N2O4/c1-5-18-9-7-8-10-21(18)26-24(28)16-27(4)25(29)12-11-19-14-23-20(13-17(3)31-23)15-22(19)30-6-2/h7-12,14-15,17H,5-6,13,16H2,1-4H3,(H,26,28)
InChIKeyVEQGPNZHJOKVLR-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977026
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
[(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
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
N-cyclopropyl-2-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]benzamide
CID 55333089
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 18126896
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8639942
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567071
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989
(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

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 76857304) is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is CCOc1cc2c(cc1C=CC(=O)N(C)CC(=O)Nc1ccccc1CC)OC(C)C2.
What is the InChIKey of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is VEQGPNZHJOKVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-18-9-7-8-10-21(18)26-24(28)16-27(4)25(29)12-11-19-14-23-20(13-17(3)31-23)15-22(19)30-6-2/h7-12,14-15,17H,5-6,13,16H2,1-4H3,(H,26,28).
What are the key properties of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 422.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 76857304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).