1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H26Cl2IN5O — CID 109492667

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109492667) has the molecular formula C22H26Cl2IN5O and a molecular weight of 574.29 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109492667
• Molecular Formula: C22H26Cl2IN5O
• Molecular Weight: 574.29 g/mol
• Exact Mass: 573.06
• IUPAC Name: 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(O)c1cc(Cl)cc(Cl)c1.I
• InChI: InChI=1S/C22H25Cl2N5O.HI/c1-2-26-22(28-13-21(30)18-9-19(23)11-20(24)10-18)27-12-16-3-5-17(6-4-16)14-29-8-7-25-15-29;/h3-11,15,21,30H,2,12-14H2,1H3,(H2,26,27,28);1H
• InChIKey: QWTYLBIUELCUGO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.29
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109492667) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(O)c1cc(Cl)cc(Cl)c1.I.

What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is QWTYLBIUELCUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O.HI/c1-2-26-22(28-13-21(30)18-9-19(23)11-20(24)10-18)27-12-16-3-5-17(6-4-16)14-29-8-7-25-15-29;/h3-11,15,21,30H,2,12-14H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.29 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109492667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).