(E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium

C17H26N6O2 — CID 57331062

IUPAC(E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium
SMILESCCN(/[N+]([O-])=N\OC1CCN(c2cccc(C#N)n2)CC1)C(C)(C)C
InChIInChI=1S/C17H26N6O2/c1-5-22(17(2,3)4)23(24)20-25-15-9-11-21(12-10-15)16-8-6-7-14(13-18)19-16/h6-8,15H,5,9-12H2,1-4H3/b23-20+
InChIKeyKYJYEJIEKLMREE-BSYVCWPDSA-N
MW346.44 g/mol
LogP2.85
Rot. Bonds5

About (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium

(E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium (PubChem CID 57331062) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium
PubChem CID57331062
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name(E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium
SMILESCCN(/[N+]([O-])=N\OC1CCN(c2cccc(C#N)n2)CC1)C(C)(C)C
InChIInChI=1S/C17H26N6O2/c1-5-22(17(2,3)4)23(24)20-25-15-9-11-21(12-10-15)16-8-6-7-14(13-18)19-16/h6-8,15H,5,9-12H2,1-4H3/b23-20+
InChIKeyKYJYEJIEKLMREE-BSYVCWPDSA-N
XLogP2.85
TPSA90.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium (CID 57331062) is (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium is CCN(/[N+]([O-])=N\OC1CCN(c2cccc(C#N)n2)CC1)C(C)(C)C.
What is the InChIKey of (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium?
The InChIKey is KYJYEJIEKLMREE-BSYVCWPDSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-5-22(17(2,3)4)23(24)20-25-15-9-11-21(12-10-15)16-8-6-7-14(13-18)19-16/h6-8,15H,5,9-12H2,1-4H3/b23-20+.
What are the key properties of (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium?
(E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium has a molecular weight of 346.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[tert-butyl(ethyl)amino]-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]oxyimino-oxidoazanium is sourced from PubChem (CID 57331062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).