2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C28H30N6O — CID 90682046

IUPAC2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CC)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C28H30N6O/c1-3-33-13-15-34(16-14-33)21-8-12-24-26(18-21)32-28(30-24)20-7-11-23-25(17-20)31-27(29-23)19-5-9-22(10-6-19)35-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyYNFMJIDGOFFUIT-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.31
Rot. Bonds6

About 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 90682046) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID90682046
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CC)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C28H30N6O/c1-3-33-13-15-34(16-14-33)21-8-12-24-26(18-21)32-28(30-24)20-7-11-23-25(17-20)31-27(29-23)19-5-9-22(10-6-19)35-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyYNFMJIDGOFFUIT-UHFFFAOYSA-N
XLogP5.31
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 90682046) is 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CC)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is YNFMJIDGOFFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-3-33-13-15-34(16-14-33)21-8-12-24-26(18-21)32-28(30-24)20-7-11-23-25(17-20)31-27(29-23)19-5-9-22(10-6-19)35-4-2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 466.59 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 90682046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).