(E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide

C13H23N5 — CID 170188302

IUPAC(E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide
SMILESCCC(=C\C(N)=N\C(C)C#N)/C(N)=N/C(C)(C)C
InChIInChI=1S/C13H23N5/c1-6-10(12(16)18-13(3,4)5)7-11(15)17-9(2)8-14/h7,9H,6H2,1-5H3,(H2,15,17)(H2,16,18)/b10-7+
InChIKeyKPEVEBCFPCISQV-JXMROGBWSA-N
MW249.36 g/mol
LogP1.75
Rot. Bonds4

About (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide

(E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide (PubChem CID 170188302) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide.

Molecular Properties

Compound Name(E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide
PubChem CID170188302
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name(E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide
SMILESCCC(=C\C(N)=N\C(C)C#N)/C(N)=N/C(C)(C)C
InChIInChI=1S/C13H23N5/c1-6-10(12(16)18-13(3,4)5)7-11(15)17-9(2)8-14/h7,9H,6H2,1-5H3,(H2,15,17)(H2,16,18)/b10-7+
InChIKeyKPEVEBCFPCISQV-JXMROGBWSA-N
XLogP1.75
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide?
The IUPAC name of (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide (CID 170188302) is (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide.
What is the SMILES notation for (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide?
The canonical SMILES for (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide is CCC(=C\C(N)=N\C(C)C#N)/C(N)=N/C(C)(C)C.
What is the InChIKey of (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide?
The InChIKey is KPEVEBCFPCISQV-JXMROGBWSA-N. The full InChI is InChI=1S/C13H23N5/c1-6-10(12(16)18-13(3,4)5)7-11(15)17-9(2)8-14/h7,9H,6H2,1-5H3,(H2,15,17)(H2,16,18)/b10-7+.
What are the key properties of (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide?
(E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide has a molecular weight of 249.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-tert-butyl-4-N'-(1-cyanoethyl)-2-ethylbut-2-enediimidamide is sourced from PubChem (CID 170188302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).