4-(4-methylidenecyclohexyl)-1,4-oxazepane

C12H21NO — CID 91054674

IUPAC4-(4-methylidenecyclohexyl)-1,4-oxazepane
SMILESC=C1CCC(N2CCCOCC2)CC1
InChIInChI=1S/C12H21NO/c1-11-3-5-12(6-4-11)13-7-2-9-14-10-8-13/h12H,1-10H2
InChIKeyPJEUTKJMJWYTNY-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.21
Rot. Bonds1

About 4-(4-methylidenecyclohexyl)-1,4-oxazepane

4-(4-methylidenecyclohexyl)-1,4-oxazepane (PubChem CID 91054674) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(4-methylidenecyclohexyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(4-methylidenecyclohexyl)-1,4-oxazepane
PubChem CID91054674
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(4-methylidenecyclohexyl)-1,4-oxazepane
SMILESC=C1CCC(N2CCCOCC2)CC1
InChIInChI=1S/C12H21NO/c1-11-3-5-12(6-4-11)13-7-2-9-14-10-8-13/h12H,1-10H2
InChIKeyPJEUTKJMJWYTNY-UHFFFAOYSA-N
XLogP2.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-methylidenecyclohexyl)-1,4-oxazepane with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-Methylidenecyclohexyl)morpholine
CID 58902749
4-(4-Methylcyclohex-3-en-1-yl)-1,4-oxazepane
CID 70234891
4-(2-Methylidenecyclohexyl)morpholine
CID 90684875
4-(3-Methylidenecyclohexyl)morpholine
CID 90708110
N-(2-methoxyethyl)-N-methyl-4-methylidenecyclohexan-1-amine
CID 144654754
4-(2-Methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane
CID 146245971
4-Methylidene-1-(oxetan-3-yl)azepane
CID 146561237
3-Methyl-4-(3-methylbut-3-enyl)-1,4-oxazepane
CID 131175794

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylidenecyclohexyl)-1,4-oxazepane?
The IUPAC name of 4-(4-methylidenecyclohexyl)-1,4-oxazepane (CID 91054674) is 4-(4-methylidenecyclohexyl)-1,4-oxazepane.
What is the SMILES notation for 4-(4-methylidenecyclohexyl)-1,4-oxazepane?
The canonical SMILES for 4-(4-methylidenecyclohexyl)-1,4-oxazepane is C=C1CCC(N2CCCOCC2)CC1.
What is the InChIKey of 4-(4-methylidenecyclohexyl)-1,4-oxazepane?
The InChIKey is PJEUTKJMJWYTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11-3-5-12(6-4-11)13-7-2-9-14-10-8-13/h12H,1-10H2.
What are the key properties of 4-(4-methylidenecyclohexyl)-1,4-oxazepane?
4-(4-methylidenecyclohexyl)-1,4-oxazepane has a molecular weight of 195.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylidenecyclohexyl)-1,4-oxazepane is sourced from PubChem (CID 91054674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).