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

C31H41N7O4 — CID 23873005

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

N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23873005) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23873005
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: COc1ccc(CNc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NC3CC4CCC3C4)n2)cc1
• InChI: InChI=1S/C31H41N7O4/c1-40-26-11-8-22(9-12-26)21-34-30-36-29(37-31(38-30)35-27-20-23-7-10-25(27)19-23)33-14-16-42-18-17-41-15-13-32-28(39)24-5-3-2-4-6-24/h2-6,8-9,11-12,23,25,27H,7,10,13-21H2,1H3,(H,32,39)(H3,33,34,35,36,37,38)
• InChIKey: IXHMCEVVJOIXMF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 131.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23873005) is N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is COc1ccc(CNc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NC3CC4CCC3C4)n2)cc1.

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

The InChIKey is IXHMCEVVJOIXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-40-26-11-8-22(9-12-26)21-34-30-36-29(37-31(38-30)35-27-20-23-7-10-25(27)19-23)33-14-16-42-18-17-41-15-13-32-28(39)24-5-3-2-4-6-24/h2-6,8-9,11-12,23,25,27H,7,10,13-21H2,1H3,(H,32,39)(H3,33,34,35,36,37,38).

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

N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 575.71 g/mol, XLogP of 3.97, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23873005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).