(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone

C28H49N9O — CID 20526081

IUPAC(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone
SMILESCC1(C)CC(Nc2nc(/N=C/C(=O)N3CCCCC3)nc(NC3CC(C)(C)NC(C)(C)C3)n2)CC(C)(C)N1
InChIInChI=1S/C28H49N9O/c1-25(2)14-19(15-26(3,4)35-25)30-23-32-22(29-18-21(38)37-12-10-9-11-13-37)33-24(34-23)31-20-16-27(5,6)36-28(7,8)17-20/h18-20,35-36H,9-17H2,1-8H3,(H2,30,31,32,33,34)/b29-18+
InChIKeyVSQPQNGQUNUBQD-RDRPBHBLSA-N
MW527.76 g/mol
LogP4.03
Rot. Bonds6

About (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone

(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone (PubChem CID 20526081) has the molecular formula C28H49N9O and a molecular weight of 527.76 g/mol. Its IUPAC name is (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone
PubChem CID20526081
Molecular FormulaC28H49N9O
Molecular Weight527.76 g/mol
Exact Mass527.41
IUPAC Name(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone
SMILESCC1(C)CC(Nc2nc(/N=C/C(=O)N3CCCCC3)nc(NC3CC(C)(C)NC(C)(C)C3)n2)CC(C)(C)N1
InChIInChI=1S/C28H49N9O/c1-25(2)14-19(15-26(3,4)35-25)30-23-32-22(29-18-21(38)37-12-10-9-11-13-37)33-24(34-23)31-20-16-27(5,6)36-28(7,8)17-20/h18-20,35-36H,9-17H2,1-8H3,(H2,30,31,32,33,34)/b29-18+
InChIKeyVSQPQNGQUNUBQD-RDRPBHBLSA-N
XLogP4.03
TPSA119.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.76
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone?
The IUPAC name of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone (CID 20526081) is (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone.
What is the SMILES notation for (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone?
The canonical SMILES for (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone is CC1(C)CC(Nc2nc(/N=C/C(=O)N3CCCCC3)nc(NC3CC(C)(C)NC(C)(C)C3)n2)CC(C)(C)N1.
What is the InChIKey of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone?
The InChIKey is VSQPQNGQUNUBQD-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H49N9O/c1-25(2)14-19(15-26(3,4)35-25)30-23-32-22(29-18-21(38)37-12-10-9-11-13-37)33-24(34-23)31-20-16-27(5,6)36-28(7,8)17-20/h18-20,35-36H,9-17H2,1-8H3,(H2,30,31,32,33,34)/b29-18+.
What are the key properties of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone?
(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone has a molecular weight of 527.76 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 20526081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).