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

C23H31IN4O2 — CID 109375936

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

1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109375936) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109375936
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CC(=O)Nc2ccccc21)NCCCc1cccc(OC)c1.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-3-24-23(25-13-7-9-17-8-6-10-19(14-17)29-2)26-16-18-15-22(28)27-21-12-5-4-11-20(18)21;/h4-6,8,10-12,14,18H,3,7,9,13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: KVDKRZYVSDAKJO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide (CID 109375936) is 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CC(=O)Nc2ccccc21)NCCCc1cccc(OC)c1.I.

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

The InChIKey is KVDKRZYVSDAKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-3-24-23(25-13-7-9-17-8-6-10-19(14-17)29-2)26-16-18-15-22(28)27-21-12-5-4-11-20(18)21;/h4-6,8,10-12,14,18H,3,7,9,13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H.

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

1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109375936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).