1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole

C40H37N5O — CID 90644518

IUPAC1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole
SMILESc1ccc(Cn2c(-c3ccc(OCC(C4CCCNC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C40H37N5O/c1-3-12-29(13-4-1)27-44-36-19-9-7-17-34(36)42-39(44)31-21-23-33(24-22-31)46-28-38(32-16-11-25-41-26-32)45-37-20-10-8-18-35(37)43-40(45)30-14-5-2-6-15-30/h1-10,12-15,17-24,32,38,41H,11,16,25-28H2
InChIKeyXFKBTTLKRPNYMX-UHFFFAOYSA-N
MW603.77 g/mol
LogP8.39
Rot. Bonds9

About 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole

1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole (PubChem CID 90644518) has the molecular formula C40H37N5O and a molecular weight of 603.77 g/mol. Its IUPAC name is 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole
PubChem CID90644518
Molecular FormulaC40H37N5O
Molecular Weight603.77 g/mol
Exact Mass603.30
IUPAC Name1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole
SMILESc1ccc(Cn2c(-c3ccc(OCC(C4CCCNC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C40H37N5O/c1-3-12-29(13-4-1)27-44-36-19-9-7-17-34(36)42-39(44)31-21-23-33(24-22-31)46-28-38(32-16-11-25-41-26-32)45-37-20-10-8-18-35(37)43-40(45)30-14-5-2-6-15-30/h1-10,12-15,17-24,32,38,41H,11,16,25-28H2
InChIKeyXFKBTTLKRPNYMX-UHFFFAOYSA-N
XLogP8.39
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole (CID 90644518) is 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole is c1ccc(Cn2c(-c3ccc(OCC(C4CCCNC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole?
The InChIKey is XFKBTTLKRPNYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N5O/c1-3-12-29(13-4-1)27-44-36-19-9-7-17-34(36)42-39(44)31-21-23-33(24-22-31)46-28-38(32-16-11-25-41-26-32)45-37-20-10-8-18-35(37)43-40(45)30-14-5-2-6-15-30/h1-10,12-15,17-24,32,38,41H,11,16,25-28H2.
What are the key properties of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole?
1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole has a molecular weight of 603.77 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-3-ylethoxy]phenyl]benzimidazole is sourced from PubChem (CID 90644518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).