1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine

C29H35N3O — CID 102457865

About 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine

1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine (PubChem CID 102457865) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine.

Molecular Properties

• Compound Name: 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine
• PubChem CID: 102457865
• Molecular Formula: C29H35N3O
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.28
• IUPAC Name: 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine
• SMILES: COc1cccc(C)c1/N=C(\C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1
• InChI: InChI=1S/C29H35N3O/c1-18(2)23-13-10-14-24(19(3)4)29(23)31-22(7)26-16-11-15-25(32-26)21(6)30-28-20(5)12-9-17-27(28)33-8/h9-19H,1-8H3/b30-21+,31-22+
• InChIKey: DBYJDECASHFKQN-KZOHAVLASA-N
• XLogP: 7.93
• TPSA: 46.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine?

The IUPAC name of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine (CID 102457865) is 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine.

What is the SMILES notation for 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine?

The canonical SMILES for 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine is COc1cccc(C)c1/N=C(\C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.

What is the InChIKey of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine?

The InChIKey is DBYJDECASHFKQN-KZOHAVLASA-N. The full InChI is InChI=1S/C29H35N3O/c1-18(2)23-13-10-14-24(19(3)4)29(23)31-22(7)26-16-11-15-25(32-26)21(6)30-28-20(5)12-9-17-27(28)33-8/h9-19H,1-8H3/b30-21+,31-22+.

What are the key properties of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine?

1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine has a molecular weight of 441.62 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methoxy-6-methylphenyl)ethanimine is sourced from PubChem (CID 102457865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).