tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

C25H31ClN4O2 — CID 71647025

About tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 71647025) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
• PubChem CID: 71647025
• Molecular Formula: C25H31ClN4O2
• Molecular Weight: 455.00 g/mol
• Exact Mass: 454.21
• IUPAC Name: tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3n2Cc2cccc(Cl)c2)C1
• InChI: InChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)28(4)20-11-8-14-29(17-20)23-27-21-12-5-6-13-22(21)30(23)16-18-9-7-10-19(26)15-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3
• InChIKey: UAXAOJVAFFNWBM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.00
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (CID 71647025) is tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCN(c2nc3ccccc3n2Cc2cccc(Cl)c2)C1.

What is the InChIKey of tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

The InChIKey is UAXAOJVAFFNWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)28(4)20-11-8-14-29(17-20)23-27-21-12-5-6-13-22(21)30(23)16-18-9-7-10-19(26)15-18/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3.

What are the key properties of tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 455.00 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 71647025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).