[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate

C33H38N4O5 — CID 67757750

About [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate

[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate (PubChem CID 67757750) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
• PubChem CID: 67757750
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
• SMILES: CCCCc1nc2ccc(NC(=O)NC3CCCCO3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OCC)cc1
• InChI: InChI=1S/C33H38N4O5/c1-3-5-12-30-35-27-19-18-25(34-32(38)36-31-13-8-9-20-41-31)21-28(27)37(30)22-23-14-16-24(17-15-23)26-10-6-7-11-29(26)42-33(39)40-4-2/h6-7,10-11,14-19,21,31H,3-5,8-9,12-13,20,22H2,1-2H3,(H2,34,36,38)
• InChIKey: CBQCQINWOVAJQX-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate?

The IUPAC name of [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate (CID 67757750) is [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate.

What is the SMILES notation for [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate?

The canonical SMILES for [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate is CCCCc1nc2ccc(NC(=O)NC3CCCCO3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OCC)cc1.

What is the InChIKey of [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate?

The InChIKey is CBQCQINWOVAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-3-5-12-30-35-27-19-18-25(34-32(38)36-31-13-8-9-20-41-31)21-28(27)37(30)22-23-14-16-24(17-15-23)26-10-6-7-11-29(26)42-33(39)40-4-2/h6-7,10-11,14-19,21,31H,3-5,8-9,12-13,20,22H2,1-2H3,(H2,34,36,38).

What are the key properties of [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate?

[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate has a molecular weight of 570.69 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate is sourced from PubChem (CID 67757750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).