4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C29H33N5O — CID 142054553

About 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 142054553) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
• PubChem CID: 142054553
• Molecular Formula: C29H33N5O
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.27
• IUPAC Name: 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
• SMILES: Cc1cccc(C)c1COC(=C1CC1)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C29H33N5O/c1-22-4-3-5-23(2)28(22)20-35-29(26-10-11-26)33-14-12-32(13-15-33)19-27-17-31-21-34(27)18-25-8-6-24(16-30)7-9-25/h3-9,17,21H,10-15,18-20H2,1-2H3
• InChIKey: KTLZCPZYBCFZEI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 57.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 142054553) is 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is Cc1cccc(C)c1COC(=C1CC1)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?

The InChIKey is KTLZCPZYBCFZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-22-4-3-5-23(2)28(22)20-35-29(26-10-11-26)33-14-12-32(13-15-33)19-27-17-31-21-34(27)18-25-8-6-24(16-30)7-9-25/h3-9,17,21H,10-15,18-20H2,1-2H3.

What are the key properties of 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?

4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 467.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142054553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).