1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione

C32H55N9O4 — CID 20741641

IUPAC1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione
SMILESCCCCN(CCCC)c1nc(C)nc(N(CCN2C(=O)C(C)(C)NC(C)(C)C2=O)CCN2C(=O)C(C)(C)NC(C)(C)C2=O)n1
InChIInChI=1S/C32H55N9O4/c1-12-14-16-38(17-15-13-2)27-33-22(3)34-28(35-27)39(18-20-40-23(42)29(4,5)36-30(6,7)24(40)43)19-21-41-25(44)31(8,9)37-32(10,11)26(41)45/h36-37H,12-21H2,1-11H3
InChIKeyNRQUEWSJXCQLEQ-UHFFFAOYSA-N
MW629.85 g/mol
LogP2.42
Rot. Bonds14

About 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione

1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione (PubChem CID 20741641) has the molecular formula C32H55N9O4 and a molecular weight of 629.85 g/mol. Its IUPAC name is 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione
PubChem CID20741641
Molecular FormulaC32H55N9O4
Molecular Weight629.85 g/mol
Exact Mass629.44
IUPAC Name1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione
SMILESCCCCN(CCCC)c1nc(C)nc(N(CCN2C(=O)C(C)(C)NC(C)(C)C2=O)CCN2C(=O)C(C)(C)NC(C)(C)C2=O)n1
InChIInChI=1S/C32H55N9O4/c1-12-14-16-38(17-15-13-2)27-33-22(3)34-28(35-27)39(18-20-40-23(42)29(4,5)36-30(6,7)24(40)43)19-21-41-25(44)31(8,9)37-32(10,11)26(41)45/h36-37H,12-21H2,1-11H3
InChIKeyNRQUEWSJXCQLEQ-UHFFFAOYSA-N
XLogP2.42
TPSA143.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione with MolForge

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Related Compounds

3-((4-Amino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl)methyl)-5,5-dimethylimidazolidine-2,4-dione (9)
CID 121238066
1-[2-[[4-(Dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,4,5,5-pentamethylpiperazine-2,6-dione
CID 20741640
1-[2-[Cyclohexyl-(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 20768144
3,3,4,5,5-Pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055533
3,3,4,5,5-Pentamethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055534
3,3,4,5,5-Pentamethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055535
3,3,5,5-Tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055536
3,3,5,5-Tetramethyl-1-[2-methyl-2-[[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055537
3,3,5,5-Tetramethyl-1-[2-methyl-2-[methyl-[4-[3-[methyl-[3-(methylamino)propyl]amino]propylamino]-6-[methyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
CID 21055538
1-[2-[Butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one
CID 21055543
1-[2-[Butyl-[4-[butyl-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
CID 21055544
3,3,5,5-Tetramethyl-1-[2-[methyl-[4-[3-[methyl-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]amino]propylamino]-6-[methyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]piperazin-2-one
CID 21055555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione?
The IUPAC name of 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione (CID 20741641) is 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione?
The canonical SMILES for 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione is CCCCN(CCCC)c1nc(C)nc(N(CCN2C(=O)C(C)(C)NC(C)(C)C2=O)CCN2C(=O)C(C)(C)NC(C)(C)C2=O)n1.
What is the InChIKey of 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione?
The InChIKey is NRQUEWSJXCQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N9O4/c1-12-14-16-38(17-15-13-2)27-33-22(3)34-28(35-27)39(18-20-40-23(42)29(4,5)36-30(6,7)24(40)43)19-21-41-25(44)31(8,9)37-32(10,11)26(41)45/h36-37H,12-21H2,1-11H3.
What are the key properties of 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione?
1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione has a molecular weight of 629.85 g/mol, XLogP of 2.42, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(dibutylamino)-6-methyl-1,3,5-triazin-2-yl]-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)ethyl]amino]ethyl]-3,3,5,5-tetramethylpiperazine-2,6-dione is sourced from PubChem (CID 20741641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).