tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

C24H29BrN4O2 — CID 97171748

About tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 97171748) has the molecular formula C24H29BrN4O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 97171748
• Molecular Formula: C24H29BrN4O2
• Molecular Weight: 485.43 g/mol
• Exact Mass: 484.15
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc3ccccc3n2Cc2ccc(Br)cc2)C1
• InChI: InChI=1S/C24H29BrN4O2/c1-24(2,3)31-23(30)28-14-6-7-19(16-28)26-22-27-20-8-4-5-9-21(20)29(22)15-17-10-12-18(25)13-11-17/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,26,27)/t19-/m1/s1
• InChIKey: IJDVMDAHEUBHPV-LJQANCHMSA-N
• XLogP: 5.66
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (CID 97171748) is tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc3ccccc3n2Cc2ccc(Br)cc2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is IJDVMDAHEUBHPV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29BrN4O2/c1-24(2,3)31-23(30)28-14-6-7-19(16-28)26-22-27-20-8-4-5-9-21(20)29(22)15-17-10-12-18(25)13-11-17/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,26,27)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 485.43 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97171748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).