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

C32H44N8O4 — CID 23956513

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 23956513) has the molecular formula C32H44N8O4 and a molecular weight of 604.76 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 23956513
• Molecular Formula: C32H44N8O4
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.35
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: COc1ccc(CNc2nc(NCc3ccc(C(=O)NCCOCCOCCN)cc3)nc(NC3CC4CCC3C4)n2)cc1
• InChI: InChI=1S/C32H44N8O4/c1-42-27-10-5-23(6-11-27)21-36-31-38-30(39-32(40-31)37-28-19-24-4-9-26(28)18-24)35-20-22-2-7-25(8-3-22)29(41)34-13-15-44-17-16-43-14-12-33/h2-3,5-8,10-11,24,26,28H,4,9,12-21,33H2,1H3,(H,34,41)(H3,35,36,37,38,39,40)
• InChIKey: WOPQBIMNOMZEAS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 157.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 23956513) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide is COc1ccc(CNc2nc(NCc3ccc(C(=O)NCCOCCOCCN)cc3)nc(NC3CC4CCC3C4)n2)cc1.

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

The InChIKey is WOPQBIMNOMZEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O4/c1-42-27-10-5-23(6-11-27)21-36-31-38-30(39-32(40-31)37-28-19-24-4-9-26(28)18-24)35-20-22-2-7-25(8-3-22)29(41)34-13-15-44-17-16-43-14-12-33/h2-3,5-8,10-11,24,26,28H,4,9,12-21,33H2,1H3,(H,34,41)(H3,35,36,37,38,39,40).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 604.76 g/mol, XLogP of 3.43, 18 rotatable bonds, 5 hydrogen bond donors, and 11 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-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 23956513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).