N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C27H40N8O3 — CID 23758078

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 23758078) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 23758078
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: C=CCNc1nc(NCc2ccc(C(=O)NCCOCCOCCN)cc2)nc(NC2CC3CCC2C3)n1
• InChI: InChI=1S/C27H40N8O3/c1-2-10-30-25-33-26(35-27(34-25)32-23-17-20-5-8-22(23)16-20)31-18-19-3-6-21(7-4-19)24(36)29-11-13-38-15-14-37-12-9-28/h2-4,6-7,20,22-23H,1,5,8-18,28H2,(H,29,36)(H3,30,31,32,33,34,35)
• InChIKey: URUHZNGCVRPEKD-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 23758078) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is C=CCNc1nc(NCc2ccc(C(=O)NCCOCCOCCN)cc2)nc(NC2CC3CCC2C3)n1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The InChIKey is URUHZNGCVRPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-2-10-30-25-33-26(35-27(34-25)32-23-17-20-5-8-22(23)16-20)31-18-19-3-6-21(7-4-19)24(36)29-11-13-38-15-14-37-12-9-28/h2-4,6-7,20,22-23H,1,5,8-18,28H2,(H,29,36)(H3,30,31,32,33,34,35).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 524.67 g/mol, XLogP of 2.40, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 23758078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).