2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide

C21H26ClIN4O — CID 111175540

About 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111175540) has the molecular formula C21H26ClIN4O and a molecular weight of 512.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111175540
• Molecular Formula: C21H26ClIN4O
• Molecular Weight: 512.82 g/mol
• Exact Mass: 512.08
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cl)NCC(=O)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C21H25ClN4O.HI/c1-2-23-21(24-13-17-8-5-6-10-19(17)22)25-14-20(27)26-12-11-16-7-3-4-9-18(16)15-26;/h3-10H,2,11-15H2,1H3,(H2,23,24,25);1H
• InChIKey: SXPRAYYEZRIHLS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.82
LogP ≤ 5	3.60
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 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (CID 111175540) is 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC(=O)N1CCc2ccccc2C1.I.

What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is SXPRAYYEZRIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O.HI/c1-2-23-21(24-13-17-8-5-6-10-19(17)22)25-14-20(27)26-12-11-16-7-3-4-9-18(16)15-26;/h3-10H,2,11-15H2,1H3,(H2,23,24,25);1H.

What are the key properties of 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 512.82 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111175540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).