2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

C31H42N12O3 — CID 58152941

About 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (PubChem CID 58152941) has the molecular formula C31H42N12O3 and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
• PubChem CID: 58152941
• Molecular Formula: C31H42N12O3
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.35
• IUPAC Name: 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
• SMILES: CCCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)n1
• InChI: InChI=1S/C31H42N12O3/c1-5-8-16-32-28-38-29(33-17-9-18-43(6-2)7-3)40-30(39-28)35-21-10-12-22(13-11-21)41-42-26(20(4)44)27(45)34-23-14-15-24-25(19-23)37-31(46)36-24/h10-15,19,26H,5-9,16-18H2,1-4H3,(H,34,45)(H2,36,37,46)(H3,32,33,35,38,39,40)/b42-41+
• InChIKey: SJBWEQKDBIPKCA-WQVHNPAPSA-N
• XLogP: 4.82
• TPSA: 197.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

The IUPAC name of 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (CID 58152941) is 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide.

What is the SMILES notation for 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

The canonical SMILES for 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is CCCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)n1.

What is the InChIKey of 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

The InChIKey is SJBWEQKDBIPKCA-WQVHNPAPSA-N. The full InChI is InChI=1S/C31H42N12O3/c1-5-8-16-32-28-38-29(33-17-9-18-43(6-2)7-3)40-30(39-28)35-21-10-12-22(13-11-21)41-42-26(20(4)44)27(45)34-23-14-15-24-25(19-23)37-31(46)36-24/h10-15,19,26H,5-9,16-18H2,1-4H3,(H,34,45)(H2,36,37,46)(H3,32,33,35,38,39,40)/b42-41+.

What are the key properties of 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide has a molecular weight of 630.76 g/mol, XLogP of 4.82, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-(butylamino)-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is sourced from PubChem (CID 58152941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).