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

C35H44N8O5 — CID 51038016

IUPAC4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C35H44N8O5/c1-2-3-4-8-19-36-32(46)27-11-13-28(14-12-27)39-34-41-33(42-35(43-34)40-29-15-17-30(44)18-16-29)38-21-23-48-25-24-47-22-20-37-31(45)26-9-6-5-7-10-26/h5-7,9-18,44H,2-4,8,19-25H2,1H3,(H,36,46)(H,37,45)(H3,38,39,40,41,42,43)
InChIKeyZGDSIUHHHWBBPW-UHFFFAOYSA-N
MW656.79 g/mol
LogP5.25
Rot. Bonds21

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

4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide (PubChem CID 51038016) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 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-hexylbenzamide.

Molecular Properties

Compound Name4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide
PubChem CID51038016
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC Name4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C35H44N8O5/c1-2-3-4-8-19-36-32(46)27-11-13-28(14-12-27)39-34-41-33(42-35(43-34)40-29-15-17-30(44)18-16-29)38-21-23-48-25-24-47-22-20-37-31(45)26-9-6-5-7-10-26/h5-7,9-18,44H,2-4,8,19-25H2,1H3,(H,36,46)(H,37,45)(H3,38,39,40,41,42,43)
InChIKeyZGDSIUHHHWBBPW-UHFFFAOYSA-N
XLogP5.25
TPSA171.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 55.25
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'}

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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-hexylbenzamide?
The IUPAC name of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide (CID 51038016) is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide.
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-hexylbenzamide?
The canonical SMILES for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide is CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide?
The InChIKey is ZGDSIUHHHWBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-2-3-4-8-19-36-32(46)27-11-13-28(14-12-27)39-34-41-33(42-35(43-34)40-29-15-17-30(44)18-16-29)38-21-23-48-25-24-47-22-20-37-31(45)26-9-6-5-7-10-26/h5-7,9-18,44H,2-4,8,19-25H2,1H3,(H,36,46)(H,37,45)(H3,38,39,40,41,42,43).
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-hexylbenzamide?
4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-hexylbenzamide has a molecular weight of 656.79 g/mol, XLogP of 5.25, 21 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-hexylbenzamide is sourced from PubChem (CID 51038016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).