(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

C32H37FN4O3 — CID 145199935

About (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide (PubChem CID 145199935) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
• PubChem CID: 145199935
• Molecular Formula: C32H37FN4O3
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.28
• IUPAC Name: (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
• SMILES: [H]/N=C/c1cc(/C(=C(\CC)c2ccccc2OCF)c2ccc(OCCNC/C=C/C(=O)N(C)C)cc2)ccc1N
• InChI: InChI=1S/C32H37FN4O3/c1-4-27(28-8-5-6-9-30(28)40-22-33)32(24-13-16-29(35)25(20-24)21-34)23-11-14-26(15-12-23)39-19-18-36-17-7-10-31(38)37(2)3/h5-16,20-21,34,36H,4,17-19,22,35H2,1-3H3/b10-7+,32-27+,34-21+
• InChIKey: IGKNIVLAONUMIA-LXNDZPBGSA-N
• XLogP: 5.55
• TPSA: 100.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide (CID 145199935) is (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The canonical SMILES for (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide is [H]/N=C/c1cc(/C(=C(\CC)c2ccccc2OCF)c2ccc(OCCNC/C=C/C(=O)N(C)C)cc2)ccc1N.

What is the InChIKey of (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

The InChIKey is IGKNIVLAONUMIA-LXNDZPBGSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-4-27(28-8-5-6-9-30(28)40-22-33)32(24-13-16-29(35)25(20-24)21-34)23-11-14-26(15-12-23)39-19-18-36-17-7-10-31(38)37(2)3/h5-16,20-21,34,36H,4,17-19,22,35H2,1-3H3/b10-7+,32-27+,34-21+.

What are the key properties of (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide?

(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide has a molecular weight of 544.67 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 145199935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).