tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate

C33H39N3O3 — CID 67572396

IUPACtert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NC(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H39N3O3/c1-7-8-13-30-35-28-19-18-25(34-31(37)22(2)3)20-29(28)36(30)21-23-14-16-24(17-15-23)26-11-9-10-12-27(26)32(38)39-33(4,5)6/h9-12,14-20,22H,7-8,13,21H2,1-6H3,(H,34,37)
InChIKeyCNBHAEQXPVRTKU-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.64
Rot. Bonds9

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

tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67572396) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67572396
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NC(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H39N3O3/c1-7-8-13-30-35-28-19-18-25(34-31(37)22(2)3)20-29(28)36(30)21-23-14-16-24(17-15-23)26-11-9-10-12-27(26)32(38)39-33(4,5)6/h9-12,14-20,22H,7-8,13,21H2,1-6H3,(H,34,37)
InChIKeyCNBHAEQXPVRTKU-UHFFFAOYSA-N
XLogP7.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15104339
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-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
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-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479207
tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181503
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 67572396) is tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(NC(=O)C(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is CNBHAEQXPVRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-7-8-13-30-35-28-19-18-25(34-31(37)22(2)3)20-29(28)36(30)21-23-14-16-24(17-15-23)26-11-9-10-12-27(26)32(38)39-33(4,5)6/h9-12,14-20,22H,7-8,13,21H2,1-6H3,(H,34,37).
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 525.69 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67572396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).