(2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide

C18H23NO3 — CID 637860

IUPAC(2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)/b4-3+,8-6+
InChIKeyAQKACENWDQZESU-PBOULFJWSA-N
MW301.39 g/mol
LogP3.23
Rot. Bonds7

About (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide

(2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide (PubChem CID 637860) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide
PubChem CID637860
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)/b4-3+,8-6+
InChIKeyAQKACENWDQZESU-PBOULFJWSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide?
The IUPAC name of (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide (CID 637860) is (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide is CC(C)CNC(=O)/C=C/C=C/CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide?
The InChIKey is AQKACENWDQZESU-PBOULFJWSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)/b4-3+,8-6+.
What are the key properties of (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide?
(2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide has a molecular weight of 301.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide is sourced from PubChem (CID 637860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).