N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide

C11H16N2O2 — CID 143768574

IUPACN'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
SMILESC=C/C=C(\C=C)N(C)C(=O)CC(=O)NC
InChIInChI=1S/C11H16N2O2/c1-5-7-9(6-2)13(4)11(15)8-10(14)12-3/h5-7H,1-2,8H2,3-4H3,(H,12,14)/b9-7+
InChIKeyHOODJOZQYWUYPI-VQHVLOKHSA-N
MW208.26 g/mol
LogP0.84
Rot. Bonds5

About N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide

N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide (PubChem CID 143768574) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide.

Molecular Properties

Compound NameN'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
PubChem CID143768574
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
SMILESC=C/C=C(\C=C)N(C)C(=O)CC(=O)NC
InChIInChI=1S/C11H16N2O2/c1-5-7-9(6-2)13(4)11(15)8-10(14)12-3/h5-7H,1-2,8H2,3-4H3,(H,12,14)/b9-7+
InChIKeyHOODJOZQYWUYPI-VQHVLOKHSA-N
XLogP0.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
The IUPAC name of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide (CID 143768574) is N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide.
What is the SMILES notation for N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
The canonical SMILES for N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide is C=C/C=C(\C=C)N(C)C(=O)CC(=O)NC.
What is the InChIKey of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
The InChIKey is HOODJOZQYWUYPI-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-5-7-9(6-2)13(4)11(15)8-10(14)12-3/h5-7H,1-2,8H2,3-4H3,(H,12,14)/b9-7+.
What are the key properties of N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide has a molecular weight of 208.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide is sourced from PubChem (CID 143768574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).