2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

C45H84N8O4 — CID 19090217

About 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 19090217) has the molecular formula C45H84N8O4 and a molecular weight of 801.22 g/mol. Its IUPAC name is 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 19090217
• Molecular Formula: C45H84N8O4
• Molecular Weight: 801.22 g/mol
• Exact Mass: 800.66
• IUPAC Name: 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
• SMILES: CCCC(Nc1nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(N(CCO)CCO)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
• InChI: InChI=1S/C45H84N8O4/c1-11-19-37(33-29-42(3,4)52(43(5,6)30-33)56-35-21-15-13-16-22-35)46-39-48-40(50-41(49-39)51(25-27-54)26-28-55)47-38(20-12-2)34-31-44(7,8)53(45(9,10)32-34)57-36-23-17-14-18-24-36/h33-38,54-55H,11-32H2,1-10H3,(H2,46,47,48,49,50)
• InChIKey: YHLHQRHZHYWEJK-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 131.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.22
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?

The IUPAC name of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 19090217) is 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol is CCCC(Nc1nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)nc(N(CCO)CCO)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.

What is the InChIKey of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?

The InChIKey is YHLHQRHZHYWEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N8O4/c1-11-19-37(33-29-42(3,4)52(43(5,6)30-33)56-35-21-15-13-16-22-35)46-39-48-40(50-41(49-39)51(25-27-54)26-28-55)47-38(20-12-2)34-31-44(7,8)53(45(9,10)32-34)57-36-23-17-14-18-24-36/h33-38,54-55H,11-32H2,1-10H3,(H2,46,47,48,49,50).

What are the key properties of 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol?

2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 801.22 g/mol, XLogP of 8.89, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 19090217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).