2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol

C47H76N8O3 — CID 19760320

IUPAC2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCCC(Nc1nc(NCCO)nc(NC(CCC)C2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)n1)C1CC(C)(C)N(OC(C)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C47H76N8O3/c1-13-21-39(37-29-44(5,6)54(45(7,8)30-37)57-33(3)35-23-17-15-18-24-35)49-42-51-41(48-27-28-56)52-43(53-42)50-40(22-14-2)38-31-46(9,10)55(47(11,12)32-38)58-34(4)36-25-19-16-20-26-36/h15-20,23-26,33-34,37-40,56H,13-14,21-22,27-32H2,1-12H3,(H3,48,49,50,51,52,53)
InChIKeyHBTJXBDBYCONLE-UHFFFAOYSA-N
MW801.18 g/mol
LogP10.36
Rot. Bonds19

About 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol

2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 19760320) has the molecular formula C47H76N8O3 and a molecular weight of 801.18 g/mol. Its IUPAC name is 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID19760320
Molecular FormulaC47H76N8O3
Molecular Weight801.18 g/mol
Exact Mass800.60
IUPAC Name2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCCC(Nc1nc(NCCO)nc(NC(CCC)C2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)n1)C1CC(C)(C)N(OC(C)c2ccccc2)C(C)(C)C1
InChIInChI=1S/C47H76N8O3/c1-13-21-39(37-29-44(5,6)54(45(7,8)30-37)57-33(3)35-23-17-15-18-24-35)49-42-51-41(48-27-28-56)52-43(53-42)50-40(22-14-2)38-31-46(9,10)55(47(11,12)32-38)58-34(4)36-25-19-16-20-26-36/h15-20,23-26,33-34,37-40,56H,13-14,21-22,27-32H2,1-12H3,(H3,48,49,50,51,52,53)
InChIKeyHBTJXBDBYCONLE-UHFFFAOYSA-N
XLogP10.36
TPSA119.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.18
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol (CID 19760320) is 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol is CCCC(Nc1nc(NCCO)nc(NC(CCC)C2CC(C)(C)N(OC(C)c3ccccc3)C(C)(C)C2)n1)C1CC(C)(C)N(OC(C)c2ccccc2)C(C)(C)C1.
What is the InChIKey of 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is HBTJXBDBYCONLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76N8O3/c1-13-21-39(37-29-44(5,6)54(45(7,8)30-37)57-33(3)35-23-17-15-18-24-35)49-42-51-41(48-27-28-56)52-43(53-42)50-40(22-14-2)38-31-46(9,10)55(47(11,12)32-38)58-34(4)36-25-19-16-20-26-36/h15-20,23-26,33-34,37-40,56H,13-14,21-22,27-32H2,1-12H3,(H3,48,49,50,51,52,53).
What are the key properties of 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 801.18 g/mol, XLogP of 10.36, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[1-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]butylamino]-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 19760320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).