1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H25ClIN5 — CID 111357533

About 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111357533) has the molecular formula C21H25ClIN5 and a molecular weight of 509.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111357533
• Molecular Formula: C21H25ClIN5
• Molecular Weight: 509.82 g/mol
• Exact Mass: 509.08
• IUPAC Name: 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(Cn2ccnc2)c1.I
• InChI: InChI=1S/C21H24ClN5.HI/c1-23-21(25-9-8-17-4-3-7-20(22)13-17)26-14-18-5-2-6-19(12-18)15-27-11-10-24-16-27;/h2-7,10-13,16H,8-9,14-15H2,1H3,(H2,23,25,26);1H
• InChIKey: NSPPWPQTTIFFGI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111357533) is 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(Cn2ccnc2)c1.I.

What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is NSPPWPQTTIFFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5.HI/c1-23-21(25-9-8-17-4-3-7-20(22)13-17)26-14-18-5-2-6-19(12-18)15-27-11-10-24-16-27;/h2-7,10-13,16H,8-9,14-15H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.82 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111357533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).