tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate

C36H45N3O2 — CID 15661949

IUPACtert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(N3CCCC(C)(C)C3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H45N3O2/c1-7-8-14-33-37-31-20-19-28(38-22-11-21-36(5,6)25-38)23-32(31)39(33)24-26-15-17-27(18-16-26)29-12-9-10-13-30(29)34(40)41-35(2,3)4/h9-10,12-13,15-20,23H,7-8,11,14,21-22,24-25H2,1-6H3
InChIKeyBTAYAHVNYQGXOC-UHFFFAOYSA-N
MW551.78 g/mol
LogP8.68
Rot. Bonds8

About tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15661949) has the molecular formula C36H45N3O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15661949
Molecular FormulaC36H45N3O2
Molecular Weight551.78 g/mol
Exact Mass551.35
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(N3CCCC(C)(C)C3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H45N3O2/c1-7-8-14-33-37-31-20-19-28(38-22-11-21-36(5,6)25-38)23-32(31)39(33)24-26-15-17-27(18-16-26)29-12-9-10-13-30(29)34(40)41-35(2,3)4/h9-10,12-13,15-20,23H,7-8,11,14,21-22,24-25H2,1-6H3
InChIKeyBTAYAHVNYQGXOC-UHFFFAOYSA-N
XLogP8.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[[6-(2-oxopiperidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661957
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-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
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-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 15661949) is tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(N3CCCC(C)(C)C3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is BTAYAHVNYQGXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O2/c1-7-8-14-33-37-31-20-19-28(38-22-11-21-36(5,6)25-38)23-32(31)39(33)24-26-15-17-27(18-16-26)29-12-9-10-13-30(29)34(40)41-35(2,3)4/h9-10,12-13,15-20,23H,7-8,11,14,21-22,24-25H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 551.78 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15661949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).