2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride

C29H35FN4 — CID 134555784

About 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride

2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 134555784) has the molecular formula C29H35FN4 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

• Compound Name: 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
• PubChem CID: 134555784
• Molecular Formula: C29H35FN4
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.28
• IUPAC Name: 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride
• SMILES: [H]/N=C(\F)c1cc(/C(=C(\CC)c2ccccc2)c2ccc(CCCNC(C)NC)cc2)ccc1N
• InChI: InChI=1S/C29H35FN4/c1-4-25(22-10-6-5-7-11-22)28(24-16-17-27(31)26(19-24)29(30)32)23-14-12-21(13-15-23)9-8-18-34-20(2)33-3/h5-7,10-17,19-20,32-34H,4,8-9,18,31H2,1-3H3/b28-25+,32-29-
• InChIKey: IVZYJBBDYGTNBE-AOWBPEQJSA-N
• XLogP: 6.02
• TPSA: 73.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

The IUPAC name of 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride (CID 134555784) is 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride.

What is the SMILES notation for 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

The canonical SMILES for 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC)c2ccccc2)c2ccc(CCCNC(C)NC)cc2)ccc1N.

What is the InChIKey of 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

The InChIKey is IVZYJBBDYGTNBE-AOWBPEQJSA-N. The full InChI is InChI=1S/C29H35FN4/c1-4-25(22-10-6-5-7-11-22)28(24-16-17-27(31)26(19-24)29(30)32)23-14-12-21(13-15-23)9-8-18-34-20(2)33-3/h5-7,10-17,19-20,32-34H,4,8-9,18,31H2,1-3H3/b28-25+,32-29-.

What are the key properties of 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride?

2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 458.63 g/mol, XLogP of 6.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(E)-1-[4-[3-[1-(methylamino)ethylamino]propyl]phenyl]-2-phenylbut-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 134555784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).