(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide

C18H28N4O — CID 170252721

IUPAC(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide
SMILESC=C/C(C(=O)N(CC)c1ccnnc1)=C(/C)N(C)C(C)C(C)C
InChIInChI=1S/C18H28N4O/c1-8-17(15(6)21(7)14(5)13(3)4)18(23)22(9-2)16-10-11-19-20-12-16/h8,10-14H,1,9H2,2-7H3/b17-15+
InChIKeyOCCKJTACSFGACW-BMRADRMJSA-N
MW316.45 g/mol
LogP3.27
Rot. Bonds7

About (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide

(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide (PubChem CID 170252721) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide
PubChem CID170252721
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide
SMILESC=C/C(C(=O)N(CC)c1ccnnc1)=C(/C)N(C)C(C)C(C)C
InChIInChI=1S/C18H28N4O/c1-8-17(15(6)21(7)14(5)13(3)4)18(23)22(9-2)16-10-11-19-20-12-16/h8,10-14H,1,9H2,2-7H3/b17-15+
InChIKeyOCCKJTACSFGACW-BMRADRMJSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide?
The IUPAC name of (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide (CID 170252721) is (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide?
The canonical SMILES for (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide is C=C/C(C(=O)N(CC)c1ccnnc1)=C(/C)N(C)C(C)C(C)C.
What is the InChIKey of (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide?
The InChIKey is OCCKJTACSFGACW-BMRADRMJSA-N. The full InChI is InChI=1S/C18H28N4O/c1-8-17(15(6)21(7)14(5)13(3)4)18(23)22(9-2)16-10-11-19-20-12-16/h8,10-14H,1,9H2,2-7H3/b17-15+.
What are the key properties of (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide?
(E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide has a molecular weight of 316.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-N-ethyl-3-[methyl(3-methylbutan-2-yl)amino]-N-pyridazin-4-ylbut-2-enamide is sourced from PubChem (CID 170252721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).