2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole

C39H36N6O — CID 90644520

IUPAC2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2C(COc2ccc(-c3nc4ccccc4n3Cc3cccnc3)cc2)C2CCNCC2)cc1
InChIInChI=1S/C39H36N6O/c1-2-10-30(11-3-1)39-43-34-13-5-7-15-36(34)45(39)37(29-20-23-40-24-21-29)27-46-32-18-16-31(17-19-32)38-42-33-12-4-6-14-35(33)44(38)26-28-9-8-22-41-25-28/h1-19,22,25,29,37,40H,20-21,23-24,26-27H2
InChIKeyCPJXIJQNXDZMAD-UHFFFAOYSA-N
MW604.76 g/mol
LogP7.78
Rot. Bonds9

About 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole

2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole (PubChem CID 90644520) has the molecular formula C39H36N6O and a molecular weight of 604.76 g/mol. Its IUPAC name is 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole
PubChem CID90644520
Molecular FormulaC39H36N6O
Molecular Weight604.76 g/mol
Exact Mass604.30
IUPAC Name2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2C(COc2ccc(-c3nc4ccccc4n3Cc3cccnc3)cc2)C2CCNCC2)cc1
InChIInChI=1S/C39H36N6O/c1-2-10-30(11-3-1)39-43-34-13-5-7-15-36(34)45(39)37(29-20-23-40-24-21-29)27-46-32-18-16-31(17-19-32)38-42-33-12-4-6-14-35(33)44(38)26-28-9-8-22-41-25-28/h1-19,22,25,29,37,40H,20-21,23-24,26-27H2
InChIKeyCPJXIJQNXDZMAD-UHFFFAOYSA-N
XLogP7.78
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole?
The IUPAC name of 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole (CID 90644520) is 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole is c1ccc(-c2nc3ccccc3n2C(COc2ccc(-c3nc4ccccc4n3Cc3cccnc3)cc2)C2CCNCC2)cc1.
What is the InChIKey of 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole?
The InChIKey is CPJXIJQNXDZMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O/c1-2-10-30(11-3-1)39-43-34-13-5-7-15-36(34)45(39)37(29-20-23-40-24-21-29)27-46-32-18-16-31(17-19-32)38-42-33-12-4-6-14-35(33)44(38)26-28-9-8-22-41-25-28/h1-19,22,25,29,37,40H,20-21,23-24,26-27H2.
What are the key properties of 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole?
2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole has a molecular weight of 604.76 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[1-piperidin-4-yl-2-[4-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]benzimidazole is sourced from PubChem (CID 90644520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).