2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole

C28H31N5O — CID 59582706

IUPAC2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5c([nH]4)CCC(C4CCN(C)CC4)=C5)cc3[nH]2)cc1
InChIInChI=1S/C28H31N5O/c1-3-34-22-8-4-19(5-9-22)27-29-24-11-7-21(17-26(24)31-27)28-30-23-10-6-20(16-25(23)32-28)18-12-14-33(2)15-13-18/h4-5,7-9,11,16-18H,3,6,10,12-15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyMQHYUAYZQZCWMZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.69
Rot. Bonds5

About 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 59582706) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID59582706
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5c([nH]4)CCC(C4CCN(C)CC4)=C5)cc3[nH]2)cc1
InChIInChI=1S/C28H31N5O/c1-3-34-22-8-4-19(5-9-22)27-29-24-11-7-21(17-26(24)31-27)28-30-23-10-6-20(16-25(23)32-28)18-12-14-33(2)15-13-18/h4-5,7-9,11,16-18H,3,6,10,12-15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyMQHYUAYZQZCWMZ-UHFFFAOYSA-N
XLogP5.69
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 59582706) is 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole is CCOc1ccc(-c2nc3ccc(-c4nc5c([nH]4)CCC(C4CCN(C)CC4)=C5)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is MQHYUAYZQZCWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-3-34-22-8-4-19(5-9-22)27-29-24-11-7-21(17-26(24)31-27)28-30-23-10-6-20(16-25(23)32-28)18-12-14-33(2)15-13-18/h4-5,7-9,11,16-18H,3,6,10,12-15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 453.59 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-[5-(1-methylpiperidin-4-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 59582706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).