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

C41H39N5O — CID 90644519

IUPAC1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole
SMILESc1ccc(Cn2c(-c3ccc(OCC(CC4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C41H39N5O/c1-3-11-31(12-4-1)28-45-38-17-9-7-15-36(38)43-40(45)33-19-21-35(22-20-33)47-29-34(27-30-23-25-42-26-24-30)46-39-18-10-8-16-37(39)44-41(46)32-13-5-2-6-14-32/h1-22,30,34,42H,23-29H2
InChIKeyHNXDRVRHYNDYLW-UHFFFAOYSA-N
MW617.80 g/mol
LogP8.78
Rot. Bonds10

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

1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole (PubChem CID 90644519) has the molecular formula C41H39N5O and a molecular weight of 617.80 g/mol. Its IUPAC name is 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole
PubChem CID90644519
Molecular FormulaC41H39N5O
Molecular Weight617.80 g/mol
Exact Mass617.32
IUPAC Name1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole
SMILESc1ccc(Cn2c(-c3ccc(OCC(CC4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C41H39N5O/c1-3-11-31(12-4-1)28-45-38-17-9-7-15-36(38)43-40(45)33-19-21-35(22-20-33)47-29-34(27-30-23-25-42-26-24-30)46-39-18-10-8-16-37(39)44-41(46)32-13-5-2-6-14-32/h1-22,30,34,42H,23-29H2
InChIKeyHNXDRVRHYNDYLW-UHFFFAOYSA-N
XLogP8.78
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 58.78
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)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole (CID 90644519) is 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole is c1ccc(Cn2c(-c3ccc(OCC(CC4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole?
The InChIKey is HNXDRVRHYNDYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N5O/c1-3-11-31(12-4-1)28-45-38-17-9-7-15-36(38)43-40(45)33-19-21-35(22-20-33)47-29-34(27-30-23-25-42-26-24-30)46-39-18-10-8-16-37(39)44-41(46)32-13-5-2-6-14-32/h1-22,30,34,42H,23-29H2.
What are the key properties of 1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole?
1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole has a molecular weight of 617.80 g/mol, XLogP of 8.78, 10 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)-3-piperidin-4-ylpropoxy]phenyl]benzimidazole is sourced from PubChem (CID 90644519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).