4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one

C17H32N2O — CID 63165754

IUPAC4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCN(C)C1CCN(CC2CC(C(C)(C)C)CCC2=O)C1
InChIInChI=1S/C17H32N2O/c1-17(2,3)14-6-7-16(20)13(10-14)11-19-9-8-15(12-19)18(4)5/h13-15H,6-12H2,1-5H3
InChIKeyIKLILLHINODWLU-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.65
Rot. Bonds3

About 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one

4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one (PubChem CID 63165754) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one
PubChem CID63165754
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCN(C)C1CCN(CC2CC(C(C)(C)C)CCC2=O)C1
InChIInChI=1S/C17H32N2O/c1-17(2,3)14-6-7-16(20)13(10-14)11-19-9-8-15(12-19)18(4)5/h13-15H,6-12H2,1-5H3
InChIKeyIKLILLHINODWLU-UHFFFAOYSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one 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 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one (CID 63165754) is 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one is CN(C)C1CCN(CC2CC(C(C)(C)C)CCC2=O)C1.
What is the InChIKey of 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The InChIKey is IKLILLHINODWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-17(2,3)14-6-7-16(20)13(10-14)11-19-9-8-15(12-19)18(4)5/h13-15H,6-12H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one has a molecular weight of 280.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 63165754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).