N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

C24H30N2O3 — CID 76858989

IUPACN-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1C=CC(=O)NCC(c1ccccc1)N(C)C)OC(C)C2
InChIInChI=1S/C24H30N2O3/c1-5-28-22-15-20-13-17(2)29-23(20)14-19(22)11-12-24(27)25-16-21(26(3)4)18-9-7-6-8-10-18/h6-12,14-15,17,21H,5,13,16H2,1-4H3,(H,25,27)
InChIKeyLBFDWQJMUDYWQU-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.84
Rot. Bonds8

About N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (PubChem CID 76858989) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
PubChem CID76858989
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1C=CC(=O)NCC(c1ccccc1)N(C)C)OC(C)C2
InChIInChI=1S/C24H30N2O3/c1-5-28-22-15-20-13-17(2)29-23(20)14-19(22)11-12-24(27)25-16-21(26(3)4)18-9-7-6-8-10-18/h6-12,14-15,17,21H,5,13,16H2,1-4H3,(H,25,27)
InChIKeyLBFDWQJMUDYWQU-UHFFFAOYSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.84
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-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
(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
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775724
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 55332311
[(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
(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9399956
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (CID 76858989) is N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is CCOc1cc2c(cc1C=CC(=O)NCC(c1ccccc1)N(C)C)OC(C)C2.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The InChIKey is LBFDWQJMUDYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-5-28-22-15-20-13-17(2)29-23(20)14-19(22)11-12-24(27)25-16-21(26(3)4)18-9-7-6-8-10-18/h6-12,14-15,17,21H,5,13,16H2,1-4H3,(H,25,27).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide has a molecular weight of 394.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is sourced from PubChem (CID 76858989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).