(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide

C16H21NO3 — CID 12682184

IUPAC(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
SMILESCC(C)CNC(=O)/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+
InChIKeyCSGDXLXTJVRNEA-GQCTYLIASA-N
MW275.35 g/mol
LogP2.68
Rot. Bonds6

About (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide

(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide (PubChem CID 12682184) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide.

Molecular Properties

Compound Name(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
PubChem CID12682184
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
SMILESCC(C)CNC(=O)/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+
InChIKeyCSGDXLXTJVRNEA-GQCTYLIASA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
The IUPAC name of (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide (CID 12682184) is (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide.
What is the SMILES notation for (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
The canonical SMILES for (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide is CC(C)CNC(=O)/C=C/CCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
The InChIKey is CSGDXLXTJVRNEA-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide is sourced from PubChem (CID 12682184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).