(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide

C16H21NO3 — CID 115673385

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-12(18)7-9-17(2)16(19)6-4-13-3-5-15-14(11-13)8-10-20-15/h3-6,11-12,18H,7-10H2,1-2H3/b6-4+
InChIKeyOXYUUIGTUPYDGA-GQCTYLIASA-N
MW275.35 g/mol
LogP1.86
Rot. Bonds5

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (PubChem CID 115673385) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
PubChem CID115673385
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-12(18)7-9-17(2)16(19)6-4-13-3-5-15-14(11-13)8-10-20-15/h3-6,11-12,18H,7-10H2,1-2H3/b6-4+
InChIKeyOXYUUIGTUPYDGA-GQCTYLIASA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 113248547
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 126786926
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxyethyl)-N-prop-2-enylprop-2-enamide
CID 115776317
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075
5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran
CID 130539002
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)prop-2-en-1-one
CID 77104298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (CID 115673385) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is CC(O)CCN(C)C(=O)/C=C/c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The InChIKey is OXYUUIGTUPYDGA-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)7-9-17(2)16(19)6-4-13-3-5-15-14(11-13)8-10-20-15/h3-6,11-12,18H,7-10H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is sourced from PubChem (CID 115673385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).