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

C21H26BrIN4O — CID 111293118

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

1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111293118) has the molecular formula C21H26BrIN4O and a molecular weight of 557.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111293118
• Molecular Formula: C21H26BrIN4O
• Molecular Weight: 557.27 g/mol
• Exact Mass: 556.03
• IUPAC Name: 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(=O)N1CCc2ccccc2C1)N(C)Cc1ccc(Br)cc1.I
• InChI: InChI=1S/C21H25BrN4O.HI/c1-23-21(25(2)14-16-7-9-19(22)10-8-16)24-13-20(27)26-12-11-17-5-3-4-6-18(17)15-26;/h3-10H,11-15H2,1-2H3,(H,23,24);1H
• InChIKey: DNPLMNQGKMLSSW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.27
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
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-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide (CID 111293118) is 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc2C1)N(C)Cc1ccc(Br)cc1.I.

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

The InChIKey is DNPLMNQGKMLSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O.HI/c1-23-21(25(2)14-16-7-9-19(22)10-8-16)24-13-20(27)26-12-11-17-5-3-4-6-18(17)15-26;/h3-10H,11-15H2,1-2H3,(H,23,24);1H.

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

1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 557.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111293118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).