N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C30H39N9O6 — CID 23787494

About N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23787494) has the molecular formula C30H39N9O6 and a molecular weight of 621.70 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23787494
• Molecular Formula: C30H39N9O6
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.30
• IUPAC Name: N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1)c1ccccc1
• InChI: InChI=1S/C30H39N9O6/c40-27(24-4-2-1-3-5-24)31-10-18-43-22-23-44-19-11-32-28-33-29(35-30(34-28)38-16-20-45-21-17-38)37-14-12-36(13-15-37)25-6-8-26(9-7-25)39(41)42/h1-9H,10-23H2,(H,31,40)(H,32,33,34,35)
• InChIKey: SJHNLFFLCOTAMY-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 160.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23787494) is N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1)c1ccccc1.

What is the InChIKey of N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is SJHNLFFLCOTAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O6/c40-27(24-4-2-1-3-5-24)31-10-18-43-22-23-44-19-11-32-28-33-29(35-30(34-28)38-16-20-45-21-17-38)37-14-12-36(13-15-37)25-6-8-26(9-7-25)39(41)42/h1-9H,10-23H2,(H,31,40)(H,32,33,34,35).

What are the key properties of N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 621.70 g/mol, XLogP of 1.82, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-morpholin-4-yl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23787494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).