2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine

C29H39FN4 — CID 142437534

About 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine

2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine (PubChem CID 142437534) has the molecular formula C29H39FN4 and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine.

Molecular Properties

• Compound Name: 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine
• PubChem CID: 142437534
• Molecular Formula: C29H39FN4
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.32
• IUPAC Name: 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine
• SMILES: [H]/N=C(/C(CN=C)Cc1ccc(F)cc1-c1ccc(/C=N/[H])cc1CC)N1CCC(CC)(CCC)C1
• InChI: InChI=1S/C29H39FN4/c1-5-12-29(7-3)13-14-34(20-29)28(32)24(19-33-4)16-23-9-10-25(30)17-27(23)26-11-8-21(18-31)15-22(26)6-2/h8-11,15,17-18,24,31-32H,4-7,12-14,16,19-20H2,1-3H3/b31-18+,32-28-
• InChIKey: SRKLAVHLKHZGLK-SJWQBLGZSA-N
• XLogP: 6.79
• TPSA: 63.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine?

The IUPAC name of 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine (CID 142437534) is 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine.

What is the SMILES notation for 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine?

The canonical SMILES for 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine is [H]/N=C(/C(CN=C)Cc1ccc(F)cc1-c1ccc(/C=N/[H])cc1CC)N1CCC(CC)(CCC)C1.

What is the InChIKey of 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine?

The InChIKey is SRKLAVHLKHZGLK-SJWQBLGZSA-N. The full InChI is InChI=1S/C29H39FN4/c1-5-12-29(7-3)13-14-34(20-29)28(32)24(19-33-4)16-23-9-10-25(30)17-27(23)26-11-8-21(18-31)15-22(26)6-2/h8-11,15,17-18,24,31-32H,4-7,12-14,16,19-20H2,1-3H3/b31-18+,32-28-.

What are the key properties of 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine?

2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine has a molecular weight of 462.66 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine is sourced from PubChem (CID 142437534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).