1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

C19H21Cl2IN4O — CID 111823644

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111823644) has the molecular formula C19H21Cl2IN4O and a molecular weight of 519.21 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111823644
• Molecular Formula: C19H21Cl2IN4O
• Molecular Weight: 519.21 g/mol
• Exact Mass: 518.01
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CC(N/C(N)=N/CC1CC(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C19H20Cl2N4O.HI/c1-11(14-7-6-13(20)9-16(14)21)24-19(22)23-10-12-8-18(26)25-17-5-3-2-4-15(12)17;/h2-7,9,11-12H,8,10H2,1H3,(H,25,26)(H3,22,23,24);1H
• InChIKey: OCRHVXMEXZRZSS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 79.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.21
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
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-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (CID 111823644) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is CC(N/C(N)=N/CC1CC(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl.I.

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

The InChIKey is OCRHVXMEXZRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O.HI/c1-11(14-7-6-13(20)9-16(14)21)24-19(22)23-10-12-8-18(26)25-17-5-3-2-4-15(12)17;/h2-7,9,11-12H,8,10H2,1H3,(H,25,26)(H3,22,23,24);1H.

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.21 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111823644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).