3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile

C27H27N3 — CID 70688121

IUPAC3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile
SMILESCC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C27H27N3/c1-19(2)15-21-11-13-24(14-12-21)20(3)27-29-25-9-4-5-10-26(25)30(27)18-23-8-6-7-22(16-23)17-28/h4-14,16,19-20H,15,18H2,1-3H3
InChIKeyBMOSYYTZGZGVPE-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.31
Rot. Bonds6

About 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile

3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 70688121) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile
PubChem CID70688121
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile
SMILESCC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C27H27N3/c1-19(2)15-21-11-13-24(14-12-21)20(3)27-29-25-9-4-5-10-26(25)30(27)18-23-8-6-7-22(16-23)17-28/h4-14,16,19-20H,15,18H2,1-3H3
InChIKeyBMOSYYTZGZGVPE-UHFFFAOYSA-N
XLogP6.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile (CID 70688121) is 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile is CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is BMOSYYTZGZGVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-19(2)15-21-11-13-24(14-12-21)20(3)27-29-25-9-4-5-10-26(25)30(27)18-23-8-6-7-22(16-23)17-28/h4-14,16,19-20H,15,18H2,1-3H3.
What are the key properties of 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile?
3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 393.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70688121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).