6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine

C31H58ClN7O2 — CID 57259604

IUPAC6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine
SMILESCCOC(CCNc1nc(Cl)nc(NCCC(OCC)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C31H58ClN7O2/c1-11-40-23(21-17-28(3,4)38-29(5,6)18-21)13-15-33-26-35-25(32)36-27(37-26)34-16-14-24(41-12-2)22-19-30(7,8)39-31(9,10)20-22/h21-24,38-39H,11-20H2,1-10H3,(H2,33,34,35,36,37)
InChIKeyLLWUCNSYKFKLIS-UHFFFAOYSA-N
MW596.31 g/mol
LogP6.05
Rot. Bonds14

About 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine (PubChem CID 57259604) has the molecular formula C31H58ClN7O2 and a molecular weight of 596.31 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine
PubChem CID57259604
Molecular FormulaC31H58ClN7O2
Molecular Weight596.31 g/mol
Exact Mass595.43
IUPAC Name6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine
SMILESCCOC(CCNc1nc(Cl)nc(NCCC(OCC)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C31H58ClN7O2/c1-11-40-23(21-17-28(3,4)38-29(5,6)18-21)13-15-33-26-35-25(32)36-27(37-26)34-16-14-24(41-12-2)22-19-30(7,8)39-31(9,10)20-22/h21-24,38-39H,11-20H2,1-10H3,(H2,33,34,35,36,37)
InChIKeyLLWUCNSYKFKLIS-UHFFFAOYSA-N
XLogP6.05
TPSA105.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.31
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine (CID 57259604) is 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine is CCOC(CCNc1nc(Cl)nc(NCCC(OCC)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LLWUCNSYKFKLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58ClN7O2/c1-11-40-23(21-17-28(3,4)38-29(5,6)18-21)13-15-33-26-35-25(32)36-27(37-26)34-16-14-24(41-12-2)22-19-30(7,8)39-31(9,10)20-22/h21-24,38-39H,11-20H2,1-10H3,(H2,33,34,35,36,37).
What are the key properties of 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 596.31 g/mol, XLogP of 6.05, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-bis[3-ethoxy-3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57259604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).