4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C30H36F3N7O6 — CID 68652647

About 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652647) has the molecular formula C30H36F3N7O6 and a molecular weight of 647.66 g/mol. Its IUPAC name is 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652647
• Molecular Formula: C30H36F3N7O6
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.27
• IUPAC Name: 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccn2)c2ccc(OC(C)CN(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C28H35N7O4.C2HF3O2/c1-5-38-24-16-20(11-14-23(24)39-18(2)17-35(3)4)25(32-21-12-9-19(10-13-21)26(29)30)28(37)34-33-27(36)22-8-6-7-15-31-22;3-2(4,5)1(6)7/h6-16,18,25,32H,5,17H2,1-4H3,(H3,29,30)(H,33,36)(H,34,37);(H,6,7)
• InChIKey: XZXJSIVMIZDVKY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 191.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652647) is 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccn2)c2ccc(OC(C)CN(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is XZXJSIVMIZDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4.C2HF3O2/c1-5-38-24-16-20(11-14-23(24)39-18(2)17-35(3)4)25(32-21-12-9-19(10-13-21)26(29)30)28(37)34-33-27(36)22-8-6-7-15-31-22;3-2(4,5)1(6)7/h6-16,18,25,32H,5,17H2,1-4H3,(H3,29,30)(H,33,36)(H,34,37);(H,6,7).

What are the key properties of 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 647.66 g/mol, XLogP of 3.34, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).