methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C30H32N4O3 — CID 67881367

About methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67881367) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67881367
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCc1nc2c(C)cc(C3=NCC(C)N3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC)cc1
• InChI: InChI=1S/C30H32N4O3/c1-5-8-27-33-28-19(2)15-23(29-31-17-20(3)32-29)16-25(28)34(27)18-21-11-13-22(14-12-21)24-9-6-7-10-26(24)37-30(35)36-4/h6-7,9-16,20H,5,8,17-18H2,1-4H3,(H,31,32)
• InChIKey: AAZDUZBDFKNTDF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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 methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67881367) is methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCc1nc2c(C)cc(C3=NCC(C)N3)cc2n1Cc1ccc(-c2ccccc2OC(=O)OC)cc1.

What is the InChIKey of methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is AAZDUZBDFKNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-5-8-27-33-28-19(2)15-23(29-31-17-20(3)32-29)16-25(28)34(27)18-21-11-13-22(14-12-21)24-9-6-7-10-26(24)37-30(35)36-4/h6-7,9-16,20H,5,8,17-18H2,1-4H3,(H,31,32).

What are the key properties of methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 496.61 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67881367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).