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

C35H43N11O7 — CID 23581854

IUPACN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C35H43N11O7/c36-46-40-17-21-53-25-24-51-19-15-38-32(49)27-6-8-28(9-7-27)41-34-43-33(44-35(45-34)42-29-10-12-30(47)13-11-29)39-16-20-52-23-22-50-18-14-37-31(48)26-4-2-1-3-5-26/h1-13,47H,14-25H2,(H,37,48)(H,38,49)(H3,39,41,42,43,44,45)
InChIKeyLEWPUTUJPKJSGB-UHFFFAOYSA-N
MW729.80 g/mol
LogP4.01
Rot. Bonds25

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

N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23581854) has the molecular formula C35H43N11O7 and a molecular weight of 729.80 g/mol. Its IUPAC name is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID23581854
Molecular FormulaC35H43N11O7
Molecular Weight729.80 g/mol
Exact Mass729.33
IUPAC NameN-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
SMILES[N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C35H43N11O7/c36-46-40-17-21-53-25-24-51-19-15-38-32(49)27-6-8-28(9-7-27)41-34-43-33(44-35(45-34)42-29-10-12-30(47)13-11-29)39-16-20-52-23-22-50-18-14-37-31(48)26-4-2-1-3-5-26/h1-13,47H,14-25H2,(H,37,48)(H,38,49)(H3,39,41,42,43,44,45)
InChIKeyLEWPUTUJPKJSGB-UHFFFAOYSA-N
XLogP4.01
TPSA238.87 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23581854) is N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is LEWPUTUJPKJSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N11O7/c36-46-40-17-21-53-25-24-51-19-15-38-32(49)27-6-8-28(9-7-27)41-34-43-33(44-35(45-34)42-29-10-12-30(47)13-11-29)39-16-20-52-23-22-50-18-14-37-31(48)26-4-2-1-3-5-26/h1-13,47H,14-25H2,(H,37,48)(H,38,49)(H3,39,41,42,43,44,45).
What are the key properties of N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?
N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 729.80 g/mol, XLogP of 4.01, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23581854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).