4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine

C20H36N6O3 — CID 23901105

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
SMILESC=CCOc1nc(NCCOCCOCCN)nc(NC2CCCCCCC2)n1
InChIInChI=1S/C20H36N6O3/c1-2-12-29-20-25-18(22-11-14-28-16-15-27-13-10-21)24-19(26-20)23-17-8-6-4-3-5-7-9-17/h2,17H,1,3-16,21H2,(H2,22,23,24,25,26)
InChIKeyGURILBAOJQNEJZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.37
Rot. Bonds14

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine (PubChem CID 23901105) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
PubChem CID23901105
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
SMILESC=CCOc1nc(NCCOCCOCCN)nc(NC2CCCCCCC2)n1
InChIInChI=1S/C20H36N6O3/c1-2-12-29-20-25-18(22-11-14-28-16-15-27-13-10-21)24-19(26-20)23-17-8-6-4-3-5-7-9-17/h2,17H,1,3-16,21H2,(H2,22,23,24,25,26)
InChIKeyGURILBAOJQNEJZ-UHFFFAOYSA-N
XLogP2.37
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine (CID 23901105) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine is C=CCOc1nc(NCCOCCOCCN)nc(NC2CCCCCCC2)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is GURILBAOJQNEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-2-12-29-20-25-18(22-11-14-28-16-15-27-13-10-21)24-19(26-20)23-17-8-6-4-3-5-7-9-17/h2,17H,1,3-16,21H2,(H2,22,23,24,25,26).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 408.55 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclooctyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23901105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).