4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine

C19H32N6O3 — CID 23929098

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
SMILESC=CCOc1nc(NCCOCCOCCN)nc(NC2CC3CCC2C3)n1
InChIInChI=1S/C19H32N6O3/c1-2-7-28-19-24-17(21-6-9-27-11-10-26-8-5-20)23-18(25-19)22-16-13-14-3-4-15(16)12-14/h2,14-16H,1,3-13,20H2,(H2,21,22,23,24,25)
InChIKeyPPAVJNGWQHKXJL-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.44
Rot. Bonds14

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine (PubChem CID 23929098) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
PubChem CID23929098
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
SMILESC=CCOc1nc(NCCOCCOCCN)nc(NC2CC3CCC2C3)n1
InChIInChI=1S/C19H32N6O3/c1-2-7-28-19-24-17(21-6-9-27-11-10-26-8-5-20)23-18(25-19)22-16-13-14-3-4-15(16)12-14/h2,14-16H,1,3-13,20H2,(H2,21,22,23,24,25)
InChIKeyPPAVJNGWQHKXJL-UHFFFAOYSA-N
XLogP1.44
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.44
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-(2-bicyclo[2.2.1]heptanyl)-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-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine (CID 23929098) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-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-(2-bicyclo[2.2.1]heptanyl)-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-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine is C=CCOc1nc(NCCOCCOCCN)nc(NC2CC3CCC2C3)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is PPAVJNGWQHKXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-2-7-28-19-24-17(21-6-9-27-11-10-26-8-5-20)23-18(25-19)22-16-13-14-3-4-15(16)12-14/h2,14-16H,1,3-13,20H2,(H2,21,22,23,24,25).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 392.50 g/mol, XLogP of 1.44, 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-(2-bicyclo[2.2.1]heptanyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23929098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).