N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C26H36N8O3 — CID 11859094

IUPACN-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCCNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccccn2)n1
InChIInChI=1S/C26H36N8O3/c1-2-3-12-29-24-32-25(34-26(33-24)31-20-22-11-7-8-13-27-22)30-15-17-37-19-18-36-16-14-28-23(35)21-9-5-4-6-10-21/h4-11,13H,2-3,12,14-20H2,1H3,(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyRUQCGMKFYNTBHZ-UHFFFAOYSA-N
MW508.63 g/mol
LogP2.97
Rot. Bonds18

About N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 11859094) has the molecular formula C26H36N8O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
PubChem CID11859094
Molecular FormulaC26H36N8O3
Molecular Weight508.63 g/mol
Exact Mass508.29
IUPAC NameN-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCCNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccccn2)n1
InChIInChI=1S/C26H36N8O3/c1-2-3-12-29-24-32-25(34-26(33-24)31-20-22-11-7-8-13-27-22)30-15-17-37-19-18-36-16-14-28-23(35)21-9-5-4-6-10-21/h4-11,13H,2-3,12,14-20H2,1H3,(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyRUQCGMKFYNTBHZ-UHFFFAOYSA-N
XLogP2.97
TPSA135.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 11859094) is N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CCCCNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccccn2)n1.
What is the InChIKey of N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is RUQCGMKFYNTBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O3/c1-2-3-12-29-24-32-25(34-26(33-24)31-20-22-11-7-8-13-27-22)30-15-17-37-19-18-36-16-14-28-23(35)21-9-5-4-6-10-21/h4-11,13H,2-3,12,14-20H2,1H3,(H,28,35)(H3,29,30,31,32,33,34).
What are the key properties of N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?
N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 508.63 g/mol, XLogP of 2.97, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[4-(butylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 11859094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).