tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate

C26H34N4O2 — CID 97176595

About tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate (PubChem CID 97176595) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
• PubChem CID: 97176595
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate
• SMILES: Cc1ccccc1Cn1c(N2CCCC[C@H]2CNC(=O)OC(C)(C)C)nc2ccccc21
• InChI: InChI=1S/C26H34N4O2/c1-19-11-5-6-12-20(19)18-30-23-15-8-7-14-22(23)28-24(30)29-16-10-9-13-21(29)17-27-25(31)32-26(2,3)4/h5-8,11-12,14-15,21H,9-10,13,16-18H2,1-4H3,(H,27,31)/t21-/m0/s1
• InChIKey: KCQQWVYYVDSJKS-NRFANRHFSA-N
• XLogP: 5.28
• 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	434.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate (CID 97176595) is tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate is Cc1ccccc1Cn1c(N2CCCC[C@H]2CNC(=O)OC(C)(C)C)nc2ccccc21.

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

The InChIKey is KCQQWVYYVDSJKS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19-11-5-6-12-20(19)18-30-23-15-8-7-14-22(23)28-24(30)29-16-10-9-13-21(29)17-27-25(31)32-26(2,3)4/h5-8,11-12,14-15,21H,9-10,13,16-18H2,1-4H3,(H,27,31)/t21-/m0/s1.

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

tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97176595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).