N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C30H42N8O4 — CID 23928802

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23928802) has the molecular formula C30H42N8O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23928802
• Molecular Formula: C30H42N8O4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.33
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CCCCNc1nc(NCCc2ccc(C=O)cc2)nc(Nc2ccc(CC(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C30H42N8O4/c1-2-3-14-33-28-36-29(34-15-12-23-4-6-25(22-39)7-5-23)38-30(37-28)35-26-10-8-24(9-11-26)21-27(40)32-16-18-42-20-19-41-17-13-31/h4-11,22H,2-3,12-21,31H2,1H3,(H,32,40)(H3,33,34,35,36,37,38)
• InChIKey: SBDZFTBNVPXFMI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 165.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23928802) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-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-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CCCCNc1nc(NCCc2ccc(C=O)cc2)nc(Nc2ccc(CC(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is SBDZFTBNVPXFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-2-3-14-33-28-36-29(34-15-12-23-4-6-25(22-39)7-5-23)38-30(37-28)35-26-10-8-24(9-11-26)21-27(40)32-16-18-42-20-19-41-17-13-31/h4-11,22H,2-3,12-21,31H2,1H3,(H,32,40)(H3,33,34,35,36,37,38).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 578.72 g/mol, XLogP of 2.94, 21 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-(butylamino)-6-[2-(4-formylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23928802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).