1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C22H23F3IN3O — CID 111980740

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111980740) has the molecular formula C22H23F3IN3O and a molecular weight of 529.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 111980740
• Molecular Formula: C22H23F3IN3O
• Molecular Weight: 529.34 g/mol
• Exact Mass: 529.08
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C22H22F3N3O.HI/c1-2-26-21(28-19-12-14-29-20-11-4-3-10-18(19)20)27-13-6-8-16-7-5-9-17(15-16)22(23,24)25;/h3-5,7,9-11,15,19H,2,12-14H2,1H3,(H2,26,27,28);1H
• InChIKey: DZOZEEDWXFPMIJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.34
LogP ≤ 5	4.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111980740) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)NC1CCOc2ccccc21.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The InChIKey is DZOZEEDWXFPMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O.HI/c1-2-26-21(28-19-12-14-29-20-11-4-3-10-18(19)20)27-13-6-8-16-7-5-9-17(15-16)22(23,24)25;/h3-5,7,9-11,15,19H,2,12-14H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 529.34 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111980740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).