4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C26H25BrF3N5O4 — CID 68652676

About 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652676) has the molecular formula C26H25BrF3N5O4 and a molecular weight of 608.42 g/mol. Its IUPAC name is 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652676
• Molecular Formula: C26H25BrF3N5O4
• Molecular Weight: 608.42 g/mol
• Exact Mass: 607.10
• IUPAC Name: 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2ccc(OCC=C)c(Br)c2)cc1
• InChI: InChI=1S/C24H24BrN5O2.C2HF3O2/c1-2-14-32-21-13-10-17(15-20(21)25)22(24(31)30-29-19-6-4-3-5-7-19)28-18-11-8-16(9-12-18)23(26)27;3-2(4,5)1(6)7/h2-13,15,22,28-29H,1,14H2,(H3,26,27)(H,30,31);(H,6,7)
• InChIKey: AOIOAHHAOLMOPF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 149.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.42
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652676) is 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2ccc(OCC=C)c(Br)c2)cc1.

What is the InChIKey of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is AOIOAHHAOLMOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2.C2HF3O2/c1-2-14-32-21-13-10-17(15-20(21)25)22(24(31)30-29-19-6-4-3-5-7-19)28-18-11-8-16(9-12-18)23(26)27;3-2(4,5)1(6)7/h2-13,15,22,28-29H,1,14H2,(H3,26,27)(H,30,31);(H,6,7).

What are the key properties of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.42 g/mol, XLogP of 5.23, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).