butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide

C17H27N3O2 — CID 167447619

IUPACbutane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide
SMILESCCCC.[H]/N=C/C(=C\C)C(=O)Nc1cc(CC)cn(C)c1=O
InChIInChI=1S/C13H17N3O2.C4H10/c1-4-9-6-11(13(18)16(3)8-9)15-12(17)10(5-2)7-14;1-3-4-2/h5-8,14H,4H2,1-3H3,(H,15,17);3-4H2,1-2H3/b10-5+,14-7+;
InChIKeySFRXQEWWUMOBNZ-VYXISVMZSA-N
MW305.42 g/mol
LogP3.29
Rot. Bonds5

About butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide

butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide (PubChem CID 167447619) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide.

Molecular Properties

Compound Namebutane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide
PubChem CID167447619
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namebutane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide
SMILESCCCC.[H]/N=C/C(=C\C)C(=O)Nc1cc(CC)cn(C)c1=O
InChIInChI=1S/C13H17N3O2.C4H10/c1-4-9-6-11(13(18)16(3)8-9)15-12(17)10(5-2)7-14;1-3-4-2/h5-8,14H,4H2,1-3H3,(H,15,17);3-4H2,1-2H3/b10-5+,14-7+;
InChIKeySFRXQEWWUMOBNZ-VYXISVMZSA-N
XLogP3.29
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide?
The IUPAC name of butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide (CID 167447619) is butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide.
What is the SMILES notation for butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide?
The canonical SMILES for butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide is CCCC.[H]/N=C/C(=C\C)C(=O)Nc1cc(CC)cn(C)c1=O.
What is the InChIKey of butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide?
The InChIKey is SFRXQEWWUMOBNZ-VYXISVMZSA-N. The full InChI is InChI=1S/C13H17N3O2.C4H10/c1-4-9-6-11(13(18)16(3)8-9)15-12(17)10(5-2)7-14;1-3-4-2/h5-8,14H,4H2,1-3H3,(H,15,17);3-4H2,1-2H3/b10-5+,14-7+;.
What are the key properties of butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide?
butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide has a molecular weight of 305.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-N-(5-ethyl-1-methyl-2-oxo-3-pyridinyl)-2-methanimidoylbut-2-enamide is sourced from PubChem (CID 167447619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).