[1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid

C23H34BrN5O4Si — CID 89456231

About [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid

[1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 89456231) has the molecular formula C23H34BrN5O4Si and a molecular weight of 552.55 g/mol. Its IUPAC name is [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
• PubChem CID: 89456231
• Molecular Formula: C23H34BrN5O4Si
• Molecular Weight: 552.55 g/mol
• Exact Mass: 551.16
• IUPAC Name: [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C1CCN(c2ccccc2NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C23H34BrN5O4Si/c1-27(23(31)32)17-9-11-28(12-10-17)19-8-6-5-7-18(19)25-22(30)21-26-20(24)15-29(21)16-33-13-14-34(2,3)4/h5-8,15,17H,9-14,16H2,1-4H3,(H,25,30)(H,31,32)
• InChIKey: QQLCZJGCTBFKBJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

The IUPAC name of [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid (CID 89456231) is [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

The canonical SMILES for [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(c2ccccc2NC(=O)c2nc(Br)cn2COCC[Si](C)(C)C)CC1.

What is the InChIKey of [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

The InChIKey is QQLCZJGCTBFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN5O4Si/c1-27(23(31)32)17-9-11-28(12-10-17)19-8-6-5-7-18(19)25-22(30)21-26-20(24)15-29(21)16-33-13-14-34(2,3)4/h5-8,15,17H,9-14,16H2,1-4H3,(H,25,30)(H,31,32).

What are the key properties of [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

[1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 552.55 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 89456231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).