4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide

C36H38N8O5 — CID 51036344

IUPAC4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide
SMILESO=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1
InChIInChI=1S/C36H38N8O5/c45-31-17-15-30(16-18-31)41-36-43-34(38-20-22-49-24-23-48-21-19-37-32(46)27-9-5-2-6-10-27)42-35(44-36)40-29-13-11-28(12-14-29)33(47)39-25-26-7-3-1-4-8-26/h1-18,45H,19-25H2,(H,37,46)(H,39,47)(H3,38,40,41,42,43,44)
InChIKeyTYPXQOCPUHDKSH-UHFFFAOYSA-N
MW662.75 g/mol
LogP4.87
Rot. Bonds18

About 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide

4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide (PubChem CID 51036344) has the molecular formula C36H38N8O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide.

Molecular Properties

Compound Name4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide
PubChem CID51036344
Molecular FormulaC36H38N8O5
Molecular Weight662.75 g/mol
Exact Mass662.30
IUPAC Name4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide
SMILESO=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1
InChIInChI=1S/C36H38N8O5/c45-31-17-15-30(16-18-31)41-36-43-34(38-20-22-49-24-23-48-21-19-37-32(46)27-9-5-2-6-10-27)42-35(44-36)40-29-13-11-28(12-14-29)33(47)39-25-26-7-3-1-4-8-26/h1-18,45H,19-25H2,(H,37,46)(H,39,47)(H3,38,40,41,42,43,44)
InChIKeyTYPXQOCPUHDKSH-UHFFFAOYSA-N
XLogP4.87
TPSA171.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide?
The IUPAC name of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide (CID 51036344) is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide.
What is the SMILES notation for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide?
The canonical SMILES for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide is O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide?
The InChIKey is TYPXQOCPUHDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O5/c45-31-17-15-30(16-18-31)41-36-43-34(38-20-22-49-24-23-48-21-19-37-32(46)27-9-5-2-6-10-27)42-35(44-36)40-29-13-11-28(12-14-29)33(47)39-25-26-7-3-1-4-8-26/h1-18,45H,19-25H2,(H,37,46)(H,39,47)(H3,38,40,41,42,43,44).
What are the key properties of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide?
4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide has a molecular weight of 662.75 g/mol, XLogP of 4.87, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide is sourced from PubChem (CID 51036344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).