4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid

C33H38F3N5O6 — CID 143213206

About 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid

4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid (PubChem CID 143213206) has the molecular formula C33H38F3N5O6 and a molecular weight of 657.69 g/mol. Its IUPAC name is 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid
• PubChem CID: 143213206
• Molecular Formula: C33H38F3N5O6
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.28
• IUPAC Name: 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid
• SMILES: CC.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2C)c2ccc(OCC=C)c(OCC=C)c2)cc1
• InChI: InChI=1S/C29H31N5O4.C2HF3O2.C2H6/c1-4-16-37-24-15-12-21(18-25(24)38-17-5-2)26(32-22-13-10-20(11-14-22)27(30)31)29(36)34-33-28(35)23-9-7-6-8-19(23)3;3-2(4,5)1(6)7;1-2/h4-15,18,26,32H,1-2,16-17H2,3H3,(H3,30,31)(H,33,35)(H,34,36);(H,6,7);1-2H3
• InChIKey: KYCCEMGTMLRRQU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 175.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid (CID 143213206) is 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid is CC.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2C)c2ccc(OCC=C)c(OCC=C)c2)cc1.

What is the InChIKey of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid?

The InChIKey is KYCCEMGTMLRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4.C2HF3O2.C2H6/c1-4-16-37-24-15-12-21(18-25(24)38-17-5-2)26(32-22-13-10-20(11-14-22)27(30)31)29(36)34-33-28(35)23-9-7-6-8-19(23)3;3-2(4,5)1(6)7;1-2/h4-15,18,26,32H,1-2,16-17H2,3H3,(H3,30,31)(H,33,35)(H,34,36);(H,6,7);1-2H3.

What are the key properties of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid?

4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid has a molecular weight of 657.69 g/mol, XLogP of 5.68, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143213206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).