1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C21H24F3IN4O — CID 111267082

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267082) has the molecular formula C21H24F3IN4O and a molecular weight of 532.35 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111267082
• Molecular Formula: C21H24F3IN4O
• Molecular Weight: 532.35 g/mol
• Exact Mass: 532.09
• IUPAC Name: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C21H23F3N4O.HI/c1-25-20(26-13-15-6-4-9-17(12-15)21(22,23)24)27-14-19(29)28-11-5-8-16-7-2-3-10-18(16)28;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,25,26,27);1H
• InChIKey: XWQCVVOFRCVYDA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267082) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XWQCVVOFRCVYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O.HI/c1-25-20(26-13-15-6-4-9-17(12-15)21(22,23)24)27-14-19(29)28-11-5-8-16-7-2-3-10-18(16)28;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).