(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine

C13H19N — CID 123294468

IUPAC(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine
SMILESC/C=C1C/C=C\C=C(C(C)(C)C)\C=N/1
InChIInChI=1S/C13H19N/c1-5-12-9-7-6-8-11(10-14-12)13(2,3)4/h5-8,10H,9H2,1-4H3/b7-6-,11-8+,12-5-,14-10-
InChIKeyKOWDYENDIUFDRR-HGRFCAIJSA-N
MW189.30 g/mol
LogP3.89
Rot. Bonds

About (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine

(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine (PubChem CID 123294468) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine.

Molecular Properties

Compound Name(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine
PubChem CID123294468
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine
SMILESC/C=C1C/C=C\C=C(C(C)(C)C)\C=N/1
InChIInChI=1S/C13H19N/c1-5-12-9-7-6-8-11(10-14-12)13(2,3)4/h5-8,10H,9H2,1-4H3/b7-6-,11-8+,12-5-,14-10-
InChIKeyKOWDYENDIUFDRR-HGRFCAIJSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine?
The IUPAC name of (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine (CID 123294468) is (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine.
What is the SMILES notation for (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine?
The canonical SMILES for (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine is C/C=C1C/C=C\C=C(C(C)(C)C)\C=N/1.
What is the InChIKey of (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine?
The InChIKey is KOWDYENDIUFDRR-HGRFCAIJSA-N. The full InChI is InChI=1S/C13H19N/c1-5-12-9-7-6-8-11(10-14-12)13(2,3)4/h5-8,10H,9H2,1-4H3/b7-6-,11-8+,12-5-,14-10-.
What are the key properties of (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine?
(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine has a molecular weight of 189.30 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine is sourced from PubChem (CID 123294468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).