tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C37H38N4O2 — CID 21479283

IUPACtert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4cc(C)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H38N4O2/c1-7-10-34-38-30-19-18-27(35-39-31-21-24(2)13-20-32(31)40(35)6)22-33(30)41(34)23-25-14-16-26(17-15-25)28-11-8-9-12-29(28)36(42)43-37(3,4)5/h8-9,11-22H,7,10,23H2,1-6H3
InChIKeyFAPRDHBJJZUTRN-UHFFFAOYSA-N
MW570.74 g/mol
LogP8.52
Rot. Bonds7

About tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 21479283) has the molecular formula C37H38N4O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID21479283
Molecular FormulaC37H38N4O2
Molecular Weight570.74 g/mol
Exact Mass570.30
IUPAC Nametert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4cc(C)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H38N4O2/c1-7-10-34-38-30-19-18-27(35-39-31-21-24(2)13-20-32(31)40(35)6)22-33(30)41(34)23-25-14-16-26(17-15-25)28-11-8-9-12-29(28)36(42)43-37(3,4)5/h8-9,11-22H,7,10,23H2,1-6H3
InChIKeyFAPRDHBJJZUTRN-UHFFFAOYSA-N
XLogP8.52
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-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

2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
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-[[6-(2-oxopiperidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661957
2-[4-[[6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017914
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 21479283) is tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(-c3nc4cc(C)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is FAPRDHBJJZUTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O2/c1-7-10-34-38-30-19-18-27(35-39-31-21-24(2)13-20-32(31)40(35)6)22-33(30)41(34)23-25-14-16-26(17-15-25)28-11-8-9-12-29(28)36(42)43-37(3,4)5/h8-9,11-22H,7,10,23H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 570.74 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 21479283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).