6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine

C24H30FN7O4 — CID 23901042

IUPAC6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESNCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(NCc2cccc3c2OCO3)n1
InChIInChI=1S/C24H30FN7O4/c25-19-6-4-17(5-7-19)14-28-23-30-22(27-9-11-34-13-12-33-10-8-26)31-24(32-23)29-15-18-2-1-3-20-21(18)36-16-35-20/h1-7H,8-16,26H2,(H3,27,28,29,30,31,32)
InChIKeyODRYOUDUIZEIRZ-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.37
Rot. Bonds15

About 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine

6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23901042) has the molecular formula C24H30FN7O4 and a molecular weight of 499.55 g/mol. Its IUPAC name is 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID23901042
Molecular FormulaC24H30FN7O4
Molecular Weight499.55 g/mol
Exact Mass499.23
IUPAC Name6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESNCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(NCc2cccc3c2OCO3)n1
InChIInChI=1S/C24H30FN7O4/c25-19-6-4-17(5-7-19)14-28-23-30-22(27-9-11-34-13-12-33-10-8-26)31-24(32-23)29-15-18-2-1-3-20-21(18)36-16-35-20/h1-7H,8-16,26H2,(H3,27,28,29,30,31,32)
InChIKeyODRYOUDUIZEIRZ-UHFFFAOYSA-N
XLogP2.37
TPSA137.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 23901042) is 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is NCCOCCOCCNc1nc(NCc2ccc(F)cc2)nc(NCc2cccc3c2OCO3)n1.
What is the InChIKey of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ODRYOUDUIZEIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O4/c25-19-6-4-17(5-7-19)14-28-23-30-22(27-9-11-34-13-12-33-10-8-26)31-24(32-23)29-15-18-2-1-3-20-21(18)36-16-35-20/h1-7H,8-16,26H2,(H3,27,28,29,30,31,32).
What are the key properties of 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 499.55 g/mol, XLogP of 2.37, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-4-ylmethyl)-4-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23901042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).