1-(cyclohex-3-en-1-ylidenemethyl)azepane

C13H21N — CID 54123373

IUPAC1-(cyclohex-3-en-1-ylidenemethyl)azepane
SMILESC1=CCC(=CN2CCCCCC2)CC1
InChIInChI=1S/C13H21N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h3-4,12H,1-2,5-11H2
InChIKeyNPGVUEAUUWUIIJ-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.49
Rot. Bonds1

About 1-(cyclohex-3-en-1-ylidenemethyl)azepane

1-(cyclohex-3-en-1-ylidenemethyl)azepane (PubChem CID 54123373) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylidenemethyl)azepane.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylidenemethyl)azepane
PubChem CID54123373
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-(cyclohex-3-en-1-ylidenemethyl)azepane
SMILESC1=CCC(=CN2CCCCCC2)CC1
InChIInChI=1S/C13H21N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h3-4,12H,1-2,5-11H2
InChIKeyNPGVUEAUUWUIIJ-UHFFFAOYSA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(cyclohex-3-en-1-ylidenemethyl)azepane 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 1-(cyclohex-3-en-1-ylidenemethyl)azepane?
The IUPAC name of 1-(cyclohex-3-en-1-ylidenemethyl)azepane (CID 54123373) is 1-(cyclohex-3-en-1-ylidenemethyl)azepane.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylidenemethyl)azepane?
The canonical SMILES for 1-(cyclohex-3-en-1-ylidenemethyl)azepane is C1=CCC(=CN2CCCCCC2)CC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylidenemethyl)azepane?
The InChIKey is NPGVUEAUUWUIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-7-11-14(10-6-1)12-13-8-4-3-5-9-13/h3-4,12H,1-2,5-11H2.
What are the key properties of 1-(cyclohex-3-en-1-ylidenemethyl)azepane?
1-(cyclohex-3-en-1-ylidenemethyl)azepane has a molecular weight of 191.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylidenemethyl)azepane is sourced from PubChem (CID 54123373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).