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

C15H19NO4 — CID 115673467

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-11(17)7-8-16(2)15(18)6-4-12-3-5-13-14(9-12)20-10-19-13/h3-6,9,11,17H,7-8,10H2,1-2H3/b6-4+
InChIKeyFDLSQJRVVWMKBX-GQCTYLIASA-N
MW277.32 g/mol
LogP1.66
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (PubChem CID 115673467) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
PubChem CID115673467
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
SMILESCC(O)CCN(C)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO4/c1-11(17)7-8-16(2)15(18)6-4-12-3-5-13-14(9-12)20-10-19-13/h3-6,9,11,17H,7-8,10H2,1-2H3/b6-4+
InChIKeyFDLSQJRVVWMKBX-GQCTYLIASA-N
XLogP1.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.66
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-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
CID 76911058
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 113248547
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide (CID 115673467) is (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is CC(O)CCN(C)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
The InChIKey is FDLSQJRVVWMKBX-GQCTYLIASA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(17)7-8-16(2)15(18)6-4-12-3-5-13-14(9-12)20-10-19-13/h3-6,9,11,17H,7-8,10H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide has a molecular weight of 277.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide is sourced from PubChem (CID 115673467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).