tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

C25H30Cl2N4O2 — CID 97166954

About tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 97166954) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
• PubChem CID: 97166954
• Molecular Formula: C25H30Cl2N4O2
• Molecular Weight: 489.45 g/mol
• Exact Mass: 488.17
• IUPAC Name: tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C25H30Cl2N4O2/c1-25(2,3)33-24(32)29(4)19-8-7-13-30(16-19)23-28-21-9-5-6-10-22(21)31(23)15-17-11-12-18(26)14-20(17)27/h5-6,9-12,14,19H,7-8,13,15-16H2,1-4H3/t19-/m0/s1
• InChIKey: IHMDBTGVTCHCRV-IBGZPJMESA-N
• XLogP: 6.23
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate (CID 97166954) is tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

The InChIKey is IHMDBTGVTCHCRV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-25(2,3)33-24(32)29(4)19-8-7-13-30(16-19)23-28-21-9-5-6-10-22(21)31(23)15-17-11-12-18(26)14-20(17)27/h5-6,9-12,14,19H,7-8,13,15-16H2,1-4H3/t19-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate?

tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 489.45 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 97166954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).