N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide

C40H37N3O2 — CID 18668639

About N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide

N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide (PubChem CID 18668639) has the molecular formula C40H37N3O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide
• PubChem CID: 18668639
• Molecular Formula: C40H37N3O2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.29
• IUPAC Name: N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1
• InChI: InChI=1S/C40H37N3O2/c1-29(2)40(45,36-24-22-31(23-25-36)32-14-13-21-37(26-32)42-30(3)44)38-27-43(28-41-38)39(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-29,45H,1-3H3,(H,42,44)
• InChIKey: ZQGMSSUFUBAJPU-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide?

The IUPAC name of N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide (CID 18668639) is N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide?

The canonical SMILES for N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1.

What is the InChIKey of N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide?

The InChIKey is ZQGMSSUFUBAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O2/c1-29(2)40(45,36-24-22-31(23-25-36)32-14-13-21-37(26-32)42-30(3)44)38-27-43(28-41-38)39(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-29,45H,1-3H3,(H,42,44).

What are the key properties of N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide?

N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide has a molecular weight of 591.76 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 18668639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).