6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane

C21H41N3 — CID 126657814

IUPAC6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C(C1)C2CC(C)(C)CN1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C21H41N3/c1-20(2,3)7-8-23-9-11-24(12-10-23)16-21(4,5)13-17-18-14-22(6)15-19(17)18/h17-19H,7-16H2,1-6H3
InChIKeyZGRUOJRJVPFVHW-UHFFFAOYSA-N
MW335.58 g/mol
LogP3.26
Rot. Bonds6

About 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane

6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 126657814) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID126657814
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C(C1)C2CC(C)(C)CN1CCN(CCC(C)(C)C)CC1
InChIInChI=1S/C21H41N3/c1-20(2,3)7-8-23-9-11-24(12-10-23)16-21(4,5)13-17-18-14-22(6)15-19(17)18/h17-19H,7-16H2,1-6H3
InChIKeyZGRUOJRJVPFVHW-UHFFFAOYSA-N
XLogP3.26
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane (CID 126657814) is 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane is CN1CC2C(C1)C2CC(C)(C)CN1CCN(CCC(C)(C)C)CC1.
What is the InChIKey of 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is ZGRUOJRJVPFVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-20(2,3)7-8-23-9-11-24(12-10-23)16-21(4,5)13-17-18-14-22(6)15-19(17)18/h17-19H,7-16H2,1-6H3.
What are the key properties of 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 335.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2,2-dimethylpropyl]-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126657814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).