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

C13H22N2O2 — CID 143768573

IUPACethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
SMILESC=C/C=C(\C=C)N(C)C(=O)CC(=O)NC.CC
InChIInChI=1S/C11H16N2O2.C2H6/c1-5-7-9(6-2)13(4)11(15)8-10(14)12-3;1-2/h5-7H,1-2,8H2,3-4H3,(H,12,14);1-2H3/b9-7+;
InChIKeyJOARXYLCZXWJGM-BXTVWIJMSA-N
MW238.33 g/mol
LogP1.86
Rot. Bonds5

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

ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide (PubChem CID 143768573) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide.

Molecular Properties

Compound Nameethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
PubChem CID143768573
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
SMILESC=C/C=C(\C=C)N(C)C(=O)CC(=O)NC.CC
InChIInChI=1S/C11H16N2O2.C2H6/c1-5-7-9(6-2)13(4)11(15)8-10(14)12-3;1-2/h5-7H,1-2,8H2,3-4H3,(H,12,14);1-2H3/b9-7+;
InChIKeyJOARXYLCZXWJGM-BXTVWIJMSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.86
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'}

Analyze ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
The IUPAC name of ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide (CID 143768573) is ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide.
What is the SMILES notation for ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
The InChIKey is JOARXYLCZXWJGM-BXTVWIJMSA-N. The full InChI is InChI=1S/C11H16N2O2.C2H6/c1-5-7-9(6-2)13(4)11(15)8-10(14)12-3;1-2/h5-7H,1-2,8H2,3-4H3,(H,12,14);1-2H3/b9-7+;.
What are the key properties of ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide?
ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide has a molecular weight of 238.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide is sourced from PubChem (CID 143768573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).