2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile

C26H25N3O — CID 19792172

IUPAC2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H25N3O/c1-2-3-11-25-28-24-10-6-8-22(18-30)26(24)29(25)17-19-12-14-20(15-13-19)23-9-5-4-7-21(23)16-27/h4-10,12-15,30H,2-3,11,17-18H2,1H3
InChIKeyPVPOZRXZQJSSFW-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.46
Rot. Bonds7

About 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile

2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile (PubChem CID 19792172) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
PubChem CID19792172
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C26H25N3O/c1-2-3-11-25-28-24-10-6-8-22(18-30)26(24)29(25)17-19-12-14-20(15-13-19)23-9-5-4-7-21(23)16-27/h4-10,12-15,30H,2-3,11,17-18H2,1H3
InChIKeyPVPOZRXZQJSSFW-UHFFFAOYSA-N
XLogP5.46
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 19792198
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757271
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
CID 10476679
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile (CID 19792172) is 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile is CCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is PVPOZRXZQJSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-2-3-11-25-28-24-10-6-8-22(18-30)26(24)29(25)17-19-12-14-20(15-13-19)23-9-5-4-7-21(23)16-27/h4-10,12-15,30H,2-3,11,17-18H2,1H3.
What are the key properties of 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 395.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 19792172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).