2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile

C35H38N4O — CID 142064184

About 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile

2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 142064184) has the molecular formula C35H38N4O and a molecular weight of 530.72 g/mol. Its IUPAC name is 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile
• PubChem CID: 142064184
• Molecular Formula: C35H38N4O
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.30
• IUPAC Name: 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile
• SMILES: CC1=CCC(C)C=C1.Cc1ccc(N(Cc2ccc(C)c(O)c2)Cc2nccn2Cc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C27H26N4O.C8H12/c1-20-3-11-25(12-4-20)31(18-24-6-5-21(2)26(32)15-24)19-27-29-13-14-30(27)17-23-9-7-22(16-28)8-10-23;1-7-3-5-8(2)6-4-7/h3-15,32H,17-19H2,1-2H3;3-5,8H,6H2,1-2H3
• InChIKey: ZNWRICXLVOTYAZ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 65.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 142064184) is 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile is CC1=CCC(C)C=C1.Cc1ccc(N(Cc2ccc(C)c(O)c2)Cc2nccn2Cc2ccc(C#N)cc2)cc1.

What is the InChIKey of 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile?

The InChIKey is ZNWRICXLVOTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O.C8H12/c1-20-3-11-25(12-4-20)31(18-24-6-5-21(2)26(32)15-24)19-27-29-13-14-30(27)17-23-9-7-22(16-28)8-10-23;1-7-3-5-8(2)6-4-7/h3-15,32H,17-19H2,1-2H3;3-5,8H,6H2,1-2H3.

What are the key properties of 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile?

2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 530.72 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylcyclohexa-1,3-diene;4-[[2-[[N-[(3-hydroxy-4-methylphenyl)methyl]-4-methylanilino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142064184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).