[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate

C37H40N4O3 — CID 25191964

About [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 25191964) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 25191964
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: C[C@@H](COC(=O)N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H40N4O3/c1-29(39(25-30-13-5-2-6-14-30)26-31-15-7-3-8-16-31)28-44-37(43)38-23-21-33(22-24-38)41-35-20-12-11-19-34(35)40(36(41)42)27-32-17-9-4-10-18-32/h2-20,29,33H,21-28H2,1H3/t29-/m0/s1
• InChIKey: NPHMAQQHCFVXPJ-LJAQVGFWSA-N
• XLogP: 6.72
• TPSA: 59.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate (CID 25191964) is [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is NPHMAQQHCFVXPJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-29(39(25-30-13-5-2-6-14-30)26-31-15-7-3-8-16-31)28-44-37(43)38-23-21-33(22-24-38)41-35-20-12-11-19-34(35)40(36(41)42)27-32-17-9-4-10-18-32/h2-20,29,33H,21-28H2,1H3/t29-/m0/s1.

What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate?

[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25191964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).