(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide

C15H26N2O — CID 91465047

IUPAC(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide
SMILESC=C/C=C(C(N)=O)\C(CC)=N\C(CC)CCCC
InChIInChI=1S/C15H26N2O/c1-5-9-11-12(7-3)17-14(8-4)13(10-6-2)15(16)18/h6,10,12H,2,5,7-9,11H2,1,3-4H3,(H2,16,18)/b13-10+,17-14+
InChIKeyKBTIIARJGZTOBY-OZZAOFPBSA-N
MW250.39 g/mol
LogP3.40
Rot. Bonds9

About (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide

(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide (PubChem CID 91465047) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide
PubChem CID91465047
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide
SMILESC=C/C=C(C(N)=O)\C(CC)=N\C(CC)CCCC
InChIInChI=1S/C15H26N2O/c1-5-9-11-12(7-3)17-14(8-4)13(10-6-2)15(16)18/h6,10,12H,2,5,7-9,11H2,1,3-4H3,(H2,16,18)/b13-10+,17-14+
InChIKeyKBTIIARJGZTOBY-OZZAOFPBSA-N
XLogP3.40
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide?
The IUPAC name of (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide (CID 91465047) is (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide is C=C/C=C(C(N)=O)\C(CC)=N\C(CC)CCCC.
What is the InChIKey of (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide?
The InChIKey is KBTIIARJGZTOBY-OZZAOFPBSA-N. The full InChI is InChI=1S/C15H26N2O/c1-5-9-11-12(7-3)17-14(8-4)13(10-6-2)15(16)18/h6,10,12H,2,5,7-9,11H2,1,3-4H3,(H2,16,18)/b13-10+,17-14+.
What are the key properties of (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide?
(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide has a molecular weight of 250.39 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide is sourced from PubChem (CID 91465047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).