4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole

C34H41Br2N7O2 — CID 67856390

About 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole

4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole (PubChem CID 67856390) has the molecular formula C34H41Br2N7O2 and a molecular weight of 739.56 g/mol. Its IUPAC name is 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole.

Molecular Properties

• Compound Name: 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole
• PubChem CID: 67856390
• Molecular Formula: C34H41Br2N7O2
• Molecular Weight: 739.56 g/mol
• Exact Mass: 737.17
• IUPAC Name: 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole
• SMILES: Brc1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.NCCCCn1cnc2ccc(Br)cc21
• InChI: InChI=1S/C23H27BrN4O2.C11H14BrN3/c24-18-3-5-20-21(15-18)28(17-25-20)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22;12-9-3-4-10-11(7-9)15(8-14-10)6-2-1-5-13/h3-6,15-17H,1-2,7-14H2;3-4,7-8H,1-2,5-6,13H2
• InChIKey: CSZRUTYSRLYUTL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole?

The IUPAC name of 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole (CID 67856390) is 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole.

What is the SMILES notation for 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole?

The canonical SMILES for 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole is Brc1ccc2ncn(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.NCCCCn1cnc2ccc(Br)cc21.

What is the InChIKey of 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole?

The InChIKey is CSZRUTYSRLYUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2.C11H14BrN3/c24-18-3-5-20-21(15-18)28(17-25-20)8-2-1-7-26-9-11-27(12-10-26)19-4-6-22-23(16-19)30-14-13-29-22;12-9-3-4-10-11(7-9)15(8-14-10)6-2-1-5-13/h3-6,15-17H,1-2,7-14H2;3-4,7-8H,1-2,5-6,13H2.

What are the key properties of 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole?

4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole has a molecular weight of 739.56 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole is sourced from PubChem (CID 67856390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).