2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione

C20H36N2O2 — CID 102277838

IUPAC2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione
SMILESCCCCCCC(CC(=O)N1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C20H36N2O2/c1-2-3-4-7-12-18(20(24)22-15-10-6-11-16-22)17-19(23)21-13-8-5-9-14-21/h18H,2-17H2,1H3
InChIKeyQDDJGVLGCPOOHQ-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.99
Rot. Bonds8

About 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione

2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione (PubChem CID 102277838) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione
PubChem CID102277838
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione
SMILESCCCCCCC(CC(=O)N1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C20H36N2O2/c1-2-3-4-7-12-18(20(24)22-15-10-6-11-16-22)17-19(23)21-13-8-5-9-14-21/h18H,2-17H2,1H3
InChIKeyQDDJGVLGCPOOHQ-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione?
The IUPAC name of 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione (CID 102277838) is 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione is CCCCCCC(CC(=O)N1CCCCC1)C(=O)N1CCCCC1.
What is the InChIKey of 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione?
The InChIKey is QDDJGVLGCPOOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-2-3-4-7-12-18(20(24)22-15-10-6-11-16-22)17-19(23)21-13-8-5-9-14-21/h18H,2-17H2,1H3.
What are the key properties of 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione?
2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione has a molecular weight of 336.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,4-di(piperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 102277838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).