3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide

C21H24N2O3 — CID 78775724

IUPAC3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
SMILESCCOc1cc2c(cc1C=CC(=O)NC(C)c1ccncc1)OC(C)C2
InChIInChI=1S/C21H24N2O3/c1-4-25-19-13-18-11-14(2)26-20(18)12-17(19)5-6-21(24)23-15(3)16-7-9-22-10-8-16/h5-10,12-15H,4,11H2,1-3H3,(H,23,24)
InChIKeyOUJVINQREWJNMM-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.69
Rot. Bonds6

About 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide (PubChem CID 78775724) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
PubChem CID78775724
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
SMILESCCOc1cc2c(cc1C=CC(=O)NC(C)c1ccncc1)OC(C)C2
InChIInChI=1S/C21H24N2O3/c1-4-25-19-13-18-11-14(2)26-20(18)12-17(19)5-6-21(24)23-15(3)16-7-9-22-10-8-16/h5-10,12-15H,4,11H2,1-3H3,(H,23,24)
InChIKeyOUJVINQREWJNMM-UHFFFAOYSA-N
XLogP3.69
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.69
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

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 103599372
(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
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(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
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989
5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
CID 72689351
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(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-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-4-carboxamide
CID 9015212

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide (CID 78775724) is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide is CCOc1cc2c(cc1C=CC(=O)NC(C)c1ccncc1)OC(C)C2.
What is the InChIKey of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The InChIKey is OUJVINQREWJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-25-19-13-18-11-14(2)26-20(18)12-17(19)5-6-21(24)23-15(3)16-7-9-22-10-8-16/h5-10,12-15H,4,11H2,1-3H3,(H,23,24).
What are the key properties of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide has a molecular weight of 352.43 g/mol, XLogP of 3.69, 6 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-(1-pyridin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 78775724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).