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

C21H39NO2 — CID 67746481

IUPAC2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane
SMILESCCC(C)(C1CCCCC1)C1(C)OCC(CC2CCCCCN2)O1
InChIInChI=1S/C21H39NO2/c1-4-20(2,17-11-7-5-8-12-17)21(3)23-16-19(24-21)15-18-13-9-6-10-14-22-18/h17-19,22H,4-16H2,1-3H3
InChIKeyMQGKZPOVJNGADM-UHFFFAOYSA-N
MW337.55 g/mol
LogP5.04
Rot. Bonds5

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

2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane (PubChem CID 67746481) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane.

Molecular Properties

Compound Name2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane
PubChem CID67746481
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane
SMILESCCC(C)(C1CCCCC1)C1(C)OCC(CC2CCCCCN2)O1
InChIInChI=1S/C21H39NO2/c1-4-20(2,17-11-7-5-8-12-17)21(3)23-16-19(24-21)15-18-13-9-6-10-14-22-18/h17-19,22H,4-16H2,1-3H3
InChIKeyMQGKZPOVJNGADM-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-(2-cyclohexylbutan-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-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
The IUPAC name of 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane (CID 67746481) is 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane.
What is the SMILES notation for 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
The canonical SMILES for 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane is CCC(C)(C1CCCCC1)C1(C)OCC(CC2CCCCCN2)O1.
What is the InChIKey of 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
The InChIKey is MQGKZPOVJNGADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-4-20(2,17-11-7-5-8-12-17)21(3)23-16-19(24-21)15-18-13-9-6-10-14-22-18/h17-19,22H,4-16H2,1-3H3.
What are the key properties of 2-[[2-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane?
2-[[2-(2-cyclohexylbutan-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-(2-cyclohexylbutan-2-yl)-2-methyl-1,3-dioxolan-4-yl]methyl]azepane is sourced from PubChem (CID 67746481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).