2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane

C21H39NO2 — CID 54002449

IUPAC2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane
SMILESCC(C)(CC1CCCCC1)C1(C)OCC(CC2CCCCCN2)O1
InChIInChI=1S/C21H39NO2/c1-20(2,15-17-10-6-4-7-11-17)21(3)23-16-19(24-21)14-18-12-8-5-9-13-22-18/h17-19,22H,4-16H2,1-3H3
InChIKeyKMOLMCSITQYFGO-UHFFFAOYSA-N
MW337.55 g/mol
LogP5.04
Rot. Bonds5

About 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane

2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane (PubChem CID 54002449) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane.

Molecular Properties

Compound Name2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane
PubChem CID54002449
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane
SMILESCC(C)(CC1CCCCC1)C1(C)OCC(CC2CCCCCN2)O1
InChIInChI=1S/C21H39NO2/c1-20(2,15-17-10-6-4-7-11-17)21(3)23-16-19(24-21)14-18-12-8-5-9-13-22-18/h17-19,22H,4-16H2,1-3H3
InChIKeyKMOLMCSITQYFGO-UHFFFAOYSA-N
XLogP5.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]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 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
The IUPAC name of 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane (CID 54002449) is 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane.
What is the SMILES notation for 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
The canonical SMILES for 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane is CC(C)(CC1CCCCC1)C1(C)OCC(CC2CCCCCN2)O1.
What is the InChIKey of 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
The InChIKey is KMOLMCSITQYFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-20(2,15-17-10-6-4-7-11-17)21(3)23-16-19(24-21)14-18-12-8-5-9-13-22-18/h17-19,22H,4-16H2,1-3H3.
What are the key properties of 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane has a molecular weight of 337.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-cyclohexyl-2-methylpropan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane is sourced from PubChem (CID 54002449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).