tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate

C38H42N4O3 — CID 67572326

IUPACtert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(C(=O)NCCNc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H42N4O3/c1-5-6-16-35-41-33-22-21-29(36(43)40-24-23-39-30-12-8-7-9-13-30)25-34(33)42(35)26-27-17-19-28(20-18-27)31-14-10-11-15-32(31)37(44)45-38(2,3)4/h7-15,17-22,25,39H,5-6,16,23-24,26H2,1-4H3,(H,40,43)
InChIKeyREPPUQQZUWBIRE-UHFFFAOYSA-N
MW602.78 g/mol
LogP7.89
Rot. Bonds12

About tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67572326) has the molecular formula C38H42N4O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67572326
Molecular FormulaC38H42N4O3
Molecular Weight602.78 g/mol
Exact Mass602.33
IUPAC Nametert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(C(=O)NCCNc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H42N4O3/c1-5-6-16-35-41-33-22-21-29(36(43)40-24-23-39-30-12-8-7-9-13-30)25-34(33)42(35)26-27-17-19-28(20-18-27)31-14-10-11-15-32(31)37(44)45-38(2,3)4/h7-15,17-22,25,39H,5-6,16,23-24,26H2,1-4H3,(H,40,43)
InChIKeyREPPUQQZUWBIRE-UHFFFAOYSA-N
XLogP7.89
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
CID 67572277
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181505
tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15104339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67572326) is tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(C(=O)NCCNc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is REPPUQQZUWBIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O3/c1-5-6-16-35-41-33-22-21-29(36(43)40-24-23-39-30-12-8-7-9-13-30)25-34(33)42(35)26-27-17-19-28(20-18-27)31-14-10-11-15-32(31)37(44)45-38(2,3)4/h7-15,17-22,25,39H,5-6,16,23-24,26H2,1-4H3,(H,40,43).
What are the key properties of tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 602.78 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67572326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).