2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one

C33H38N6O2 — CID 67747042

IUPAC2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C(CCO)=C(C)C2=CC(C)(C)C
InChIInChI=1S/C33H38N6O2/c1-6-7-12-28-34-29-27(19-33(3,4)5)21(2)24(17-18-40)31(41)30(29)39(28)20-22-13-15-23(16-14-22)25-10-8-9-11-26(25)32-35-37-38-36-32/h8-11,13-16,19,40H,6-7,12,17-18,20H2,1-5H3,(H,35,36,37,38)
InChIKeyVJVRJZPINYWGRC-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.45
Rot. Bonds9

About 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one

2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one (PubChem CID 67747042) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one.

Molecular Properties

Compound Name2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one
PubChem CID67747042
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C(CCO)=C(C)C2=CC(C)(C)C
InChIInChI=1S/C33H38N6O2/c1-6-7-12-28-34-29-27(19-33(3,4)5)21(2)24(17-18-40)31(41)30(29)39(28)20-22-13-15-23(16-14-22)25-10-8-9-11-26(25)32-35-37-38-36-32/h8-11,13-16,19,40H,6-7,12,17-18,20H2,1-5H3,(H,35,36,37,38)
InChIKeyVJVRJZPINYWGRC-UHFFFAOYSA-N
XLogP6.45
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione
CID 22419152
2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 22419125
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
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
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19010870
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one?
The IUPAC name of 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one (CID 67747042) is 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one.
What is the SMILES notation for 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one?
The canonical SMILES for 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one is CCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C(CCO)=C(C)C2=CC(C)(C)C.
What is the InChIKey of 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one?
The InChIKey is VJVRJZPINYWGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-6-7-12-28-34-29-27(19-33(3,4)5)21(2)24(17-18-40)31(41)30(29)39(28)20-22-13-15-23(16-14-22)25-10-8-9-11-26(25)32-35-37-38-36-32/h8-11,13-16,19,40H,6-7,12,17-18,20H2,1-5H3,(H,35,36,37,38).
What are the key properties of 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one?
2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one has a molecular weight of 550.71 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(2,2-dimethylpropylidene)-5-(2-hydroxyethyl)-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-one is sourced from PubChem (CID 67747042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).