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

C26H34N4O2 — CID 97176607

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

tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 97176607) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 97176607
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1ccccc1Cn1c(NC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C26H34N4O2/c1-19-10-5-6-12-21(19)18-30-23-14-8-7-13-22(23)28-24(30)27-16-20-11-9-15-29(17-20)25(31)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3,(H,27,28)/t20-/m1/s1
• InChIKey: PLDGZPUZRKHJMV-HXUWFJFHSA-N
• XLogP: 5.45
• 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	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 97176607) is tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccccc1Cn1c(NC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc2ccccc21.

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

The InChIKey is PLDGZPUZRKHJMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19-10-5-6-12-21(19)18-30-23-14-8-7-13-22(23)28-24(30)27-16-20-11-9-15-29(17-20)25(31)32-26(2,3)4/h5-8,10,12-14,20H,9,11,15-18H2,1-4H3,(H,27,28)/t20-/m1/s1.

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

tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.45, 5 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-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).