[1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate

C33H38N6O6 — CID 118004280

About [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate

[1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate (PubChem CID 118004280) has the molecular formula C33H38N6O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate
• PubChem CID: 118004280
• Molecular Formula: C33H38N6O6
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.29
• IUPAC Name: [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate
• SMILES: NCCOCCOCCNC(=O)c1cccc(NC(=O)OC2CCN(C(=O)c3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1
• InChI: InChI=1S/C33H38N6O6/c34-14-18-43-20-21-44-19-15-35-31(40)25-4-3-5-26(22-25)36-33(42)45-27-12-16-39(17-13-27)32(41)24-10-8-23(9-11-24)30-37-28-6-1-2-7-29(28)38-30/h1-11,22,27H,12-21,34H2,(H,35,40)(H,36,42)(H,37,38)
• InChIKey: PDPLHRMLRXYXEL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 160.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate?

The IUPAC name of [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate (CID 118004280) is [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate.

What is the SMILES notation for [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate?

The canonical SMILES for [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate is NCCOCCOCCNC(=O)c1cccc(NC(=O)OC2CCN(C(=O)c3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1.

What is the InChIKey of [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate?

The InChIKey is PDPLHRMLRXYXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6/c34-14-18-43-20-21-44-19-15-35-31(40)25-4-3-5-26(22-25)36-33(42)45-27-12-16-39(17-13-27)32(41)24-10-8-23(9-11-24)30-37-28-6-1-2-7-29(28)38-30/h1-11,22,27H,12-21,34H2,(H,35,40)(H,36,42)(H,37,38).

What are the key properties of [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate?

[1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate has a molecular weight of 614.70 g/mol, XLogP of 3.80, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl] N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 118004280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).