3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

C25H25N5O — CID 138650020

About 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 138650020) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 138650020
• Molecular Formula: C25H25N5O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.21
• IUPAC Name: 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1
• InChI: InChI=1S/C25H25N5O/c1-30(2)14-5-15-31-19-12-13-22-23(16-19)29-25(28-22)18-10-8-17(9-11-18)24-26-20-6-3-4-7-21(20)27-24/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: QZLDAAJEZJTDAI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 138650020) is 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.

What is the InChIKey of 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?

The InChIKey is QZLDAAJEZJTDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-30(2)14-5-15-31-19-12-13-22-23(16-19)29-25(28-22)18-10-8-17(9-11-18)24-26-20-6-3-4-7-21(20)27-24/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,26,27)(H,28,29).

What are the key properties of 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?

3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 411.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138650020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).