[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C43H51N5O5 — CID 91290341

About [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 91290341) has the molecular formula C43H51N5O5 and a molecular weight of 717.91 g/mol. Its IUPAC name is [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 91290341
• Molecular Formula: C43H51N5O5
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.39
• IUPAC Name: [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(Cn1c(=O)n(C2CCN(C(=O)OCC(Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21)NC=O
• InChI: InChI=1S/C43H51N5O5/c1-43(2,3)53-40(44-32-49)30-47-38-21-13-14-22-39(38)48(41(47)50)36-23-25-45(26-24-36)42(51)52-31-37(27-33-15-7-4-8-16-33)46(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-22,32,36-37,40H,23-31H2,1-3H3,(H,44,49)
• InChIKey: JBALLYLPXZGBLP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 91290341) is [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(Cn1c(=O)n(C2CCN(C(=O)OCC(Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21)NC=O.

What is the InChIKey of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JBALLYLPXZGBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N5O5/c1-43(2,3)53-40(44-32-49)30-47-38-21-13-14-22-39(38)48(41(47)50)36-23-25-45(26-24-36)42(51)52-31-37(27-33-15-7-4-8-16-33)46(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-22,32,36-37,40H,23-31H2,1-3H3,(H,44,49).

What are the key properties of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?

[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 717.91 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91290341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).