ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate

C28H27N3O2 — CID 54257699

IUPACethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C28H27N3O2/c1-3-5-17-26-30-25-16-10-15-24(28(32)33-4-2)27(25)31(26)19-21-12-7-9-14-23(21)22-13-8-6-11-20(22)18-29/h6-16H,3-5,17,19H2,1-2H3
InChIKeyRBGDZXHLUKCGCG-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.14
Rot. Bonds8

About ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate

ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 54257699) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID54257699
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Nameethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C28H27N3O2/c1-3-5-17-26-30-25-16-10-15-24(28(32)33-4-2)27(25)31(26)19-21-12-7-9-14-23(21)22-13-8-6-11-20(22)18-29/h6-16H,3-5,17,19H2,1-2H3
InChIKeyRBGDZXHLUKCGCG-UHFFFAOYSA-N
XLogP6.14
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
CID 54532021
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
CID 145411062
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
CID 19792126
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 19792198
pyridin-4-ylmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate (CID 54257699) is ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate is CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccccc1-c1ccccc1C#N.
What is the InChIKey of ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is RBGDZXHLUKCGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-3-5-17-26-30-25-16-10-15-24(28(32)33-4-2)27(25)31(26)19-21-12-7-9-14-23(21)22-13-8-6-11-20(22)18-29/h6-16H,3-5,17,19H2,1-2H3.
What are the key properties of ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 54257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).