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

C25H31BrN4O2 — CID 97172295

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

tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97172295) has the molecular formula C25H31BrN4O2 and a molecular weight of 499.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 97172295
• Molecular Formula: C25H31BrN4O2
• Molecular Weight: 499.45 g/mol
• Exact Mass: 498.16
• IUPAC Name: tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](CNc2nc3ccccc3n2Cc2ccc(Br)cc2)C1
• InChI: InChI=1S/C25H31BrN4O2/c1-25(2,3)32-24(31)29-14-6-7-19(16-29)15-27-23-28-21-8-4-5-9-22(21)30(23)17-18-10-12-20(26)13-11-18/h4-5,8-13,19H,6-7,14-17H2,1-3H3,(H,27,28)/t19-/m0/s1
• InChIKey: DFZRNIDXDIAYPA-IBGZPJMESA-N
• XLogP: 5.91
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 97172295) is tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNc2nc3ccccc3n2Cc2ccc(Br)cc2)C1.

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

The InChIKey is DFZRNIDXDIAYPA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31BrN4O2/c1-25(2,3)32-24(31)29-14-6-7-19(16-29)15-27-23-28-21-8-4-5-9-22(21)30(23)17-18-10-12-20(26)13-11-18/h4-5,8-13,19H,6-7,14-17H2,1-3H3,(H,27,28)/t19-/m0/s1.

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

tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 499.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).