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

C34H38N8O — CID 54306893

IUPAC2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCCc1nc2c(C)ccc(OCCCCCn3ccnc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H38N8O/c1-3-4-12-31-36-32-25(2)13-18-30(43-22-9-5-8-20-41-21-19-35-24-41)33(32)42(31)23-26-14-16-27(17-15-26)28-10-6-7-11-29(28)34-37-39-40-38-34/h6-7,10-11,13-19,21,24H,3-5,8-9,12,20,22-23H2,1-2H3,(H,37,38,39,40)
InChIKeySIDXMANSEXFKDY-UHFFFAOYSA-N
MW574.73 g/mol
LogP7.03
Rot. Bonds14

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

2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 54306893) has the molecular formula C34H38N8O and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
PubChem CID54306893
Molecular FormulaC34H38N8O
Molecular Weight574.73 g/mol
Exact Mass574.32
IUPAC Name2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCCc1nc2c(C)ccc(OCCCCCn3ccnc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H38N8O/c1-3-4-12-31-36-32-25(2)13-18-30(43-22-9-5-8-20-41-21-19-35-24-41)33(32)42(31)23-26-14-16-27(17-15-26)28-10-6-7-11-29(28)34-37-39-40-38-34/h6-7,10-11,13-19,21,24H,3-5,8-9,12,20,22-23H2,1-2H3,(H,37,38,39,40)
InChIKeySIDXMANSEXFKDY-UHFFFAOYSA-N
XLogP7.03
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-7-(1-imidazol-1-ylbutoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 57091929
[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
CID 70051797
2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 54388444
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19010870
2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate
CID 67948931
2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947189

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The IUPAC name of 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 54306893) is 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCCCc1nc2c(C)ccc(OCCCCCn3ccnc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The InChIKey is SIDXMANSEXFKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O/c1-3-4-12-31-36-32-25(2)13-18-30(43-22-9-5-8-20-41-21-19-35-24-41)33(32)42(31)23-26-14-16-27(17-15-26)28-10-6-7-11-29(28)34-37-39-40-38-34/h6-7,10-11,13-19,21,24H,3-5,8-9,12,20,22-23H2,1-2H3,(H,37,38,39,40).
What are the key properties of 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 574.73 g/mol, XLogP of 7.03, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 54306893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).