2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one

C20H38N2O2 — CID 5061622

IUPAC2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)C(CC)CCCC)CC1
InChIInChI=1S/C20H38N2O2/c1-5-9-11-17(7-3)19(23)21-13-15-22(16-14-21)20(24)18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyHYFSCFIIKWDXBT-UHFFFAOYSA-N
MW338.54 g/mol
LogP4.09
Rot. Bonds10

About 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one

2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one (PubChem CID 5061622) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one
PubChem CID5061622
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)C(CC)CCCC)CC1
InChIInChI=1S/C20H38N2O2/c1-5-9-11-17(7-3)19(23)21-13-15-22(16-14-21)20(24)18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyHYFSCFIIKWDXBT-UHFFFAOYSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-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 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one (CID 5061622) is 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCN(C(=O)C(CC)CCCC)CC1.
What is the InChIKey of 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one?
The InChIKey is HYFSCFIIKWDXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-5-9-11-17(7-3)19(23)21-13-15-22(16-14-21)20(24)18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one?
2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one has a molecular weight of 338.54 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 5061622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).