4-(1-methoxypropan-2-ylidene)azepane

C10H19NO — CID 104863211

IUPAC4-(1-methoxypropan-2-ylidene)azepane
SMILESCOCC(C)=C1CCCNCC1
InChIInChI=1S/C10H19NO/c1-9(8-12-2)10-4-3-6-11-7-5-10/h11H,3-8H2,1-2H3
InChIKeyXYAIINHLSBLQGH-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.72
Rot. Bonds2

About 4-(1-methoxypropan-2-ylidene)azepane

4-(1-methoxypropan-2-ylidene)azepane (PubChem CID 104863211) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylidene)azepane.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylidene)azepane
PubChem CID104863211
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name4-(1-methoxypropan-2-ylidene)azepane
SMILESCOCC(C)=C1CCCNCC1
InChIInChI=1S/C10H19NO/c1-9(8-12-2)10-4-3-6-11-7-5-10/h11H,3-8H2,1-2H3
InChIKeyXYAIINHLSBLQGH-UHFFFAOYSA-N
XLogP1.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-methoxypropan-2-ylidene)azepane 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-(Oxolan-3-ylidene)azepane
CID 103983719
3-(1-Methoxypropan-2-ylidene)piperidine
CID 104863207
4-(4-Methoxybutan-2-ylidene)azepane
CID 104881765
4-(Oxan-3-ylidene)azepane
CID 107138035
(4E)-4-(2-methoxyethylidene)azepane
CID 115012104
(4E)-4-(2-ethoxyethylidene)azepane
CID 115013636
(4E)-4-(2-propan-2-yloxyethylidene)azepane
CID 115016581
4-(1-Methoxypropan-2-ylidene)piperidine
CID 116092373
(4Z)-4-(2-methoxyethylidene)azepane hydrochloride
CID 126845441
(4Z)-4-(2-methoxyethylidene)azepane
CID 126845442
(4Z)-4-(2-methoxycyclopentylidene)azepane
CID 133634068
(4E)-4-(4-methoxybutan-2-ylidene)azepane
CID 133638364

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-ylidene)azepane?
The IUPAC name of 4-(1-methoxypropan-2-ylidene)azepane (CID 104863211) is 4-(1-methoxypropan-2-ylidene)azepane.
What is the SMILES notation for 4-(1-methoxypropan-2-ylidene)azepane?
The canonical SMILES for 4-(1-methoxypropan-2-ylidene)azepane is COCC(C)=C1CCCNCC1.
What is the InChIKey of 4-(1-methoxypropan-2-ylidene)azepane?
The InChIKey is XYAIINHLSBLQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-9(8-12-2)10-4-3-6-11-7-5-10/h11H,3-8H2,1-2H3.
What are the key properties of 4-(1-methoxypropan-2-ylidene)azepane?
4-(1-methoxypropan-2-ylidene)azepane has a molecular weight of 169.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylidene)azepane is sourced from PubChem (CID 104863211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).