tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate

C25H30BrN3O3 — CID 71630319

IUPACtert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C25H30BrN3O3/c1-25(2,3)32-24(30)28-14-12-19(13-15-28)17-31-23-27-21-6-4-5-7-22(21)29(23)16-18-8-10-20(26)11-9-18/h4-11,19H,12-17H2,1-3H3
InChIKeyKWFHRNVMSJWFHL-UHFFFAOYSA-N
MW500.44 g/mol
LogP5.87
Rot. Bonds5

About tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 71630319) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID71630319
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Nametert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C25H30BrN3O3/c1-25(2,3)32-24(30)28-14-12-19(13-15-28)17-31-23-27-21-6-4-5-7-22(21)29(23)16-18-8-10-20(26)11-9-18/h4-11,19H,12-17H2,1-3H3
InChIKeyKWFHRNVMSJWFHL-UHFFFAOYSA-N
XLogP5.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 71630322
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333
tert-butyl 2-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631783
tert-butyl (3R)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171346
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172295
tert-butyl (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl (3S)-3-[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97176615
tert-butyl 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787
tert-butyl (3S)-3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 97172432
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 97166830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate (CID 71630319) is tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is KWFHRNVMSJWFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c1-25(2,3)32-24(30)28-14-12-19(13-15-28)17-31-23-27-21-6-4-5-7-22(21)29(23)16-18-8-10-20(26)11-9-18/h4-11,19H,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 500.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).