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

C34H49N13O3 — CID 57357165

IUPAC2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)n1
InChIInChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)/b45-44+
InChIKeyXNZJIECTWUBCJT-JQOKOOLQSA-N
MW687.85 g/mol
LogP4.75
Rot. Bonds21

About 2-[[4-[[4,6-bis[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-[[4,6-bis[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 57357165) has the molecular formula C34H49N13O3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-[[4-[[4,6-bis[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 Name2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
PubChem CID57357165
Molecular FormulaC34H49N13O3
Molecular Weight687.85 g/mol
Exact Mass687.41
IUPAC Name2-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)n1
InChIInChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)/b45-44+
InChIKeyXNZJIECTWUBCJT-JQOKOOLQSA-N
XLogP4.75
TPSA200.78 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 54.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4,6-bis[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-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (CID 57357165) is 2-[[4-[[4,6-bis[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-[[4,6-bis[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-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is CCN(CC)CCCNc1nc(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-[[4,6-bis[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 XNZJIECTWUBCJT-JQOKOOLQSA-N. The full InChI is InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-24-12-14-25(15-13-24)44-45-29(23(5)48)30(49)37-26-16-17-27-28(22-26)40-34(50)39-27/h12-17,22,29H,6-11,18-21H2,1-5H3,(H,37,49)(H2,39,40,50)(H3,35,36,38,41,42,43)/b45-44+.
What are the key properties of 2-[[4-[[4,6-bis[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-[[4,6-bis[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 687.85 g/mol, XLogP of 4.75, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4,6-bis[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 57357165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).