2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

C27H28N6O — CID 19792191

IUPAC2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCCc1nc2cccc(COC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N6O/c1-3-4-12-25-28-24-11-7-8-21(18-34-2)26(24)33(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-29-31-32-30-27/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,29,30,31,32)
InChIKeyOOTKPZWOHUCOTI-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.42
Rot. Bonds9

About 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 19792191) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
PubChem CID19792191
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCCc1nc2cccc(COC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N6O/c1-3-4-12-25-28-24-11-7-8-21(18-34-2)26(24)33(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-29-31-32-30-27/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,29,30,31,32)
InChIKeyOOTKPZWOHUCOTI-UHFFFAOYSA-N
XLogP5.42
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The IUPAC name of 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 19792191) is 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCCCc1nc2cccc(COC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The InChIKey is OOTKPZWOHUCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-3-4-12-25-28-24-11-7-8-21(18-34-2)26(24)33(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-29-31-32-30-27/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,29,30,31,32).
What are the key properties of 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 452.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 19792191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).