4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile

C25H28N4 — CID 66868444

IUPAC4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC(C#N)c1ccccc1
InChIInChI=1S/C25H28N4/c1-18-27-24-9-5-6-10-25(24)29(18)23-15-21-11-12-22(16-23)28(21)14-13-20(17-26)19-7-3-2-4-8-19/h2-10,20-23H,11-16H2,1H3
InChIKeyZYLVKZINPPWCHD-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.21
Rot. Bonds5

About 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile

4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile (PubChem CID 66868444) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
PubChem CID66868444
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC Name4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC(C#N)c1ccccc1
InChIInChI=1S/C25H28N4/c1-18-27-24-9-5-6-10-25(24)29(18)23-15-21-11-12-22(16-23)28(21)14-13-20(17-26)19-7-3-2-4-8-19/h2-10,20-23H,11-16H2,1H3
InChIKeyZYLVKZINPPWCHD-UHFFFAOYSA-N
XLogP5.21
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile?
The IUPAC name of 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile (CID 66868444) is 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile.
What is the SMILES notation for 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile?
The canonical SMILES for 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC(C#N)c1ccccc1.
What is the InChIKey of 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile?
The InChIKey is ZYLVKZINPPWCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4/c1-18-27-24-9-5-6-10-25(24)29(18)23-15-21-11-12-22(16-23)28(21)14-13-20(17-26)19-7-3-2-4-8-19/h2-10,20-23H,11-16H2,1H3.
What are the key properties of 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile?
4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile has a molecular weight of 384.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile is sourced from PubChem (CID 66868444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).