ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide

C11H20N2 — CID 145381829

IUPACethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide
SMILESC=C/C(=C\N=C(/C)N)C(=C)C.CC
InChIInChI=1S/C9H14N2.C2H6/c1-5-9(7(2)3)6-11-8(4)10;1-2/h5-6H,1-2H2,3-4H3,(H2,10,11);1-2H3/b9-6+;
InChIKeyKWMUKPPMMUWCTH-MLBSPLJJSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds3

About ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide

ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide (PubChem CID 145381829) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound Nameethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide
PubChem CID145381829
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Nameethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide
SMILESC=C/C(=C\N=C(/C)N)C(=C)C.CC
InChIInChI=1S/C9H14N2.C2H6/c1-5-9(7(2)3)6-11-8(4)10;1-2/h5-6H,1-2H2,3-4H3,(H2,10,11);1-2H3/b9-6+;
InChIKeyKWMUKPPMMUWCTH-MLBSPLJJSA-N
XLogP3.04
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide?
The IUPAC name of ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide (CID 145381829) is ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide?
The canonical SMILES for ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide is C=C/C(=C\N=C(/C)N)C(=C)C.CC.
What is the InChIKey of ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide?
The InChIKey is KWMUKPPMMUWCTH-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H14N2.C2H6/c1-5-9(7(2)3)6-11-8(4)10;1-2/h5-6H,1-2H2,3-4H3,(H2,10,11);1-2H3/b9-6+;.
What are the key properties of ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide?
ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide has a molecular weight of 180.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(1E)-2-ethenyl-3-methylbuta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 145381829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).