ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C29H30N6O2 — CID 19792137

IUPACethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N6O2/c1-4-6-11-25-30-24-17-12-19(3)26(29(36)37-5-2)27(24)35(25)18-20-13-15-21(16-14-20)22-9-7-8-10-23(22)28-31-33-34-32-28/h7-10,12-17H,4-6,11,18H2,1-3H3,(H,31,32,33,34)
InChIKeyNDOIRUSWPIIYPL-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.76
Rot. Bonds9

About ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 19792137) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID19792137
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Nameethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H30N6O2/c1-4-6-11-25-30-24-17-12-19(3)26(29(36)37-5-2)27(24)35(25)18-20-13-15-21(16-14-20)22-9-7-8-10-23(22)28-31-33-34-32-28/h7-10,12-17H,4-6,11,18H2,1-3H3,(H,31,32,33,34)
InChIKeyNDOIRUSWPIIYPL-UHFFFAOYSA-N
XLogP5.76
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 65999
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CID 2541
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CID 135415867
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CID 2540
CID 2540
CID 135409642
CID 135409642
CID 23699544
CID 23699544
CID 3025727
CID 3025727
CID 15654674
CID 15654674
CID 15654696
CID 15654696
CID 135723831
CID 135723831
CID 10791349
CID 10791349
CID 146525317
CID 146525317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 19792137) is ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is NDOIRUSWPIIYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-4-6-11-25-30-24-17-12-19(3)26(29(36)37-5-2)27(24)35(25)18-20-13-15-21(16-14-20)22-9-7-8-10-23(22)28-31-33-34-32-28/h7-10,12-17H,4-6,11,18H2,1-3H3,(H,31,32,33,34).
What are the key properties of ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 19792137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).