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

C18H30N8O3 — CID 23787659

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

2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine (PubChem CID 23787659) has the molecular formula C18H30N8O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
• PubChem CID: 23787659
• Molecular Formula: C18H30N8O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.24
• IUPAC Name: 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine
• SMILES: C=CCOc1nc(NCCCn2ccnc2)nc(NCCOCCOCCN)n1
• InChI: InChI=1S/C18H30N8O3/c1-2-10-29-18-24-16(21-5-3-8-26-9-6-20-15-26)23-17(25-18)22-7-12-28-14-13-27-11-4-19/h2,6,9,15H,1,3-5,7-8,10-14,19H2,(H2,21,22,23,24,25)
• InChIKey: AFRPNMRXUHLSGC-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 134.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine (CID 23787659) is 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine is C=CCOc1nc(NCCCn2ccnc2)nc(NCCOCCOCCN)n1.

What is the InChIKey of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?

The InChIKey is AFRPNMRXUHLSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O3/c1-2-10-29-18-24-16(21-5-3-8-26-9-6-20-15-26)23-17(25-18)22-7-12-28-14-13-27-11-4-19/h2,6,9,15H,1,3-5,7-8,10-14,19H2,(H2,21,22,23,24,25).

What are the key properties of 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine?

2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 406.49 g/mol, XLogP of 0.54, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(3-imidazol-1-ylpropyl)-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23787659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).