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

C25H31ClN4O2 — CID 97174396

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

tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 97174396) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
• PubChem CID: 97174396
• Molecular Formula: C25H31ClN4O2
• Molecular Weight: 455.00 g/mol
• Exact Mass: 454.21
• IUPAC Name: tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3n2Cc2cccc(Cl)c2)C1
• InChI: InChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)27-15-19-9-7-13-29(16-19)23-28-21-11-4-5-12-22(21)30(23)17-18-8-6-10-20(26)14-18/h4-6,8,10-12,14,19H,7,9,13,15-17H2,1-3H3,(H,27,31)/t19-/m1/s1
• InChIKey: DGEMEELXVMLJLQ-LJQANCHMSA-N
• XLogP: 5.48
• 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	455.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate (CID 97174396) is tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3n2Cc2cccc(Cl)c2)C1.

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

The InChIKey is DGEMEELXVMLJLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-25(2,3)32-24(31)27-15-19-9-7-13-29(16-19)23-28-21-11-4-5-12-22(21)30(23)17-18-8-6-10-20(26)14-18/h4-6,8,10-12,14,19H,7,9,13,15-17H2,1-3H3,(H,27,31)/t19-/m1/s1.

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

tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 455.00 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).