tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C28H36FN3O2 — CID 177339635

About tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 177339635) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
• PubChem CID: 177339635
• Molecular Formula: C28H36FN3O2
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.28
• IUPAC Name: tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
• SMILES: CC.CC(/C(=N/c1ccccc1)c1ccccc1F)=C(/N)C1=CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H30FN3O2.C2H6/c1-18(23(28)19-14-16-30(17-15-19)25(31)32-26(2,3)4)24(21-12-8-9-13-22(21)27)29-20-10-6-5-7-11-20;1-2/h5-14H,15-17,28H2,1-4H3;1-2H3/b23-18-,29-24-
• InChIKey: MCSGJPHSUBFFGF-LMRYJLBOSA-N
• XLogP: 6.77
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 177339635) is tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC(/C(=N/c1ccccc1)c1ccccc1F)=C(/N)C1=CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

The InChIKey is MCSGJPHSUBFFGF-LMRYJLBOSA-N. The full InChI is InChI=1S/C26H30FN3O2.C2H6/c1-18(23(28)19-14-16-30(17-15-19)25(31)32-26(2,3)4)24(21-12-8-9-13-22(21)27)29-20-10-6-5-7-11-20;1-2/h5-14H,15-17,28H2,1-4H3;1-2H3/b23-18-,29-24-;.

What are the key properties of tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 465.61 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(Z)-1-amino-3-(2-fluorophenyl)-2-methyl-3-phenyliminoprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 177339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).