3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

C26H26N2O2 — CID 135526150

About 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135526150) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

• Compound Name: 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
• PubChem CID: 135526150
• Molecular Formula: C26H26N2O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.20
• IUPAC Name: 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
• SMILES: CC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/c2ccccc2N)C1
• InChI: InChI=1S/C26H26N2O2/c1-26(2)15-22(28-21-13-6-5-12-20(21)27)25(24(30)16-26)23(29)14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,29H,14-16,27H2,1-2H3/b25-23?,28-22+
• InChIKey: SHAZDGAZVFWHSQ-KCGLNWASSA-N
• XLogP: 5.94
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?

The IUPAC name of 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135526150) is 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

What is the SMILES notation for 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?

The canonical SMILES for 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/c2ccccc2N)C1.

What is the InChIKey of 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?

The InChIKey is SHAZDGAZVFWHSQ-KCGLNWASSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-26(2)15-22(28-21-13-6-5-12-20(21)27)25(24(30)16-26)23(29)14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,29H,14-16,27H2,1-2H3/b25-23?,28-22+.

What are the key properties of 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?

3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 398.51 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).