N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C31H44N8O4 — CID 23872813

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23872813) has the molecular formula C31H44N8O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23872813
• Molecular Formula: C31H44N8O4
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.35
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: COc1ccc(CNc2nc(Nc3ccc(CC(=O)NCCOCCOCCN)cc3)nc(NC3CCCCC3)n2)cc1
• InChI: InChI=1S/C31H44N8O4/c1-41-27-13-9-24(10-14-27)22-34-29-37-30(35-25-5-3-2-4-6-25)39-31(38-29)36-26-11-7-23(8-12-26)21-28(40)33-16-18-43-20-19-42-17-15-32/h7-14,25H,2-6,15-22,32H2,1H3,(H,33,40)(H3,34,35,36,37,38,39)
• InChIKey: AUQQXENBJBBUMQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 157.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	3.63
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]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23872813) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is COc1ccc(CNc2nc(Nc3ccc(CC(=O)NCCOCCOCCN)cc3)nc(NC3CCCCC3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The InChIKey is AUQQXENBJBBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O4/c1-41-27-13-9-24(10-14-27)22-34-29-37-30(35-25-5-3-2-4-6-25)39-31(38-29)36-26-11-7-23(8-12-26)21-28(40)33-16-18-43-20-19-42-17-15-32/h7-14,25H,2-6,15-22,32H2,1H3,(H,33,40)(H3,34,35,36,37,38,39).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 592.75 g/mol, XLogP of 3.63, 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]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23872813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).