5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide

C25H30N2O4 — CID 72689351

IUPAC5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1C=CC(=O)Nc1ccc(C)c(C(=O)NC(C)C)c1)OC(C)C2
InChIInChI=1S/C25H30N2O4/c1-6-30-22-13-19-11-17(5)31-23(19)12-18(22)8-10-24(28)27-20-9-7-16(4)21(14-20)25(29)26-15(2)3/h7-10,12-15,17H,6,11H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyDEEVNRJWNKBAFY-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.51
Rot. Bonds7

About 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide

5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 72689351) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
PubChem CID72689351
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1C=CC(=O)Nc1ccc(C)c(C(=O)NC(C)C)c1)OC(C)C2
InChIInChI=1S/C25H30N2O4/c1-6-30-22-13-19-11-17(5)31-23(19)12-18(22)8-10-24(28)27-20-9-7-16(4)21(14-20)25(29)26-15(2)3/h7-10,12-15,17H,6,11H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyDEEVNRJWNKBAFY-UHFFFAOYSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.51
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-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141248
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
methyl 3-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]-4-methylbenzoate
CID 55339328
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775724
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
N-cyclopropyl-2-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]benzamide
CID 55333089
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000158
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide (CID 72689351) is 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide is CCOc1cc2c(cc1C=CC(=O)Nc1ccc(C)c(C(=O)NC(C)C)c1)OC(C)C2.
What is the InChIKey of 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is DEEVNRJWNKBAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-6-30-22-13-19-11-17(5)31-23(19)12-18(22)8-10-24(28)27-20-9-7-16(4)21(14-20)25(29)26-15(2)3/h7-10,12-15,17H,6,11H2,1-5H3,(H,26,29)(H,27,28).
What are the key properties of 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide?
5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 72689351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).