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

C30H33N7O6 — CID 51037176

IUPACmethyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C30H33N7O6/c1-41-27(40)22-7-9-23(10-8-22)33-29-35-28(36-30(37-29)34-24-11-13-25(38)14-12-24)32-16-18-43-20-19-42-17-15-31-26(39)21-5-3-2-4-6-21/h2-14,38H,15-20H2,1H3,(H,31,39)(H3,32,33,34,35,36,37)
InChIKeyUMJRMPRPJMSVNN-UHFFFAOYSA-N
MW587.64 g/mol
LogP3.73
Rot. Bonds16

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

methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 51037176) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID51037176
Molecular FormulaC30H33N7O6
Molecular Weight587.64 g/mol
Exact Mass587.25
IUPAC Namemethyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C30H33N7O6/c1-41-27(40)22-7-9-23(10-8-22)33-29-35-28(36-30(37-29)34-24-11-13-25(38)14-12-24)32-16-18-43-20-19-42-17-15-31-26(39)21-5-3-2-4-6-21/h2-14,38H,15-20H2,1H3,(H,31,39)(H3,32,33,34,35,36,37)
InChIKeyUMJRMPRPJMSVNN-UHFFFAOYSA-N
XLogP3.73
TPSA168.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 51037176) is methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is UMJRMPRPJMSVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-41-27(40)22-7-9-23(10-8-22)33-29-35-28(36-30(37-29)34-24-11-13-25(38)14-12-24)32-16-18-43-20-19-42-17-15-31-26(39)21-5-3-2-4-6-21/h2-14,38H,15-20H2,1H3,(H,31,39)(H3,32,33,34,35,36,37).
What are the key properties of methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 587.64 g/mol, XLogP of 3.73, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 51037176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).