4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile

C26H32N4 — CID 23302824

IUPAC4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile
SMILESCCCNCc1c(C2CCCCC2)ccc2c1nc(Cc1ccc(C#N)cc1)n2C
InChIInChI=1S/C26H32N4/c1-3-15-28-18-23-22(21-7-5-4-6-8-21)13-14-24-26(23)29-25(30(24)2)16-19-9-11-20(17-27)12-10-19/h9-14,21,28H,3-8,15-16,18H2,1-2H3
InChIKeyJOSQTYQHVCJAPF-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.58
Rot. Bonds7

About 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile

4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile (PubChem CID 23302824) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile
PubChem CID23302824
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile
SMILESCCCNCc1c(C2CCCCC2)ccc2c1nc(Cc1ccc(C#N)cc1)n2C
InChIInChI=1S/C26H32N4/c1-3-15-28-18-23-22(21-7-5-4-6-8-21)13-14-24-26(23)29-25(30(24)2)16-19-9-11-20(17-27)12-10-19/h9-14,21,28H,3-8,15-16,18H2,1-2H3
InChIKeyJOSQTYQHVCJAPF-UHFFFAOYSA-N
XLogP5.58
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile (CID 23302824) is 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile is CCCNCc1c(C2CCCCC2)ccc2c1nc(Cc1ccc(C#N)cc1)n2C.
What is the InChIKey of 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile?
The InChIKey is JOSQTYQHVCJAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c1-3-15-28-18-23-22(21-7-5-4-6-8-21)13-14-24-26(23)29-25(30(24)2)16-19-9-11-20(17-27)12-10-19/h9-14,21,28H,3-8,15-16,18H2,1-2H3.
What are the key properties of 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile?
4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile has a molecular weight of 400.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclohexyl-1-methyl-4-(propylaminomethyl)benzimidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 23302824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).