[(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C35H36N4O3 — CID 59547671

About [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 59547671) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 59547671
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OC[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C35H36N4O3/c40-34-36-31-18-10-11-19-32(31)39(34)30-20-22-37(23-21-30)35(41)42-26-33(29-16-8-3-9-17-29)38(24-27-12-4-1-5-13-27)25-28-14-6-2-7-15-28/h1-19,30,33H,20-26H2,(H,36,40)/t33-/m1/s1
• InChIKey: VGALPOMQCIHJNM-MGBGTMOVSA-N
• XLogP: 6.55
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 59547671) is [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OC[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is VGALPOMQCIHJNM-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H36N4O3/c40-34-36-31-18-10-11-19-32(31)39(34)30-20-22-37(23-21-30)35(41)42-26-33(29-16-8-3-9-17-29)38(24-27-12-4-1-5-13-27)25-28-14-6-2-7-15-28/h1-19,30,33H,20-26H2,(H,36,40)/t33-/m1/s1.

What are the key properties of [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

[(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59547671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).