1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide

C24H29FIN5 — CID 111638085

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111638085) has the molecular formula C24H29FIN5 and a molecular weight of 533.43 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111638085
• Molecular Formula: C24H29FIN5
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.15
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nccn1Cc1ccccc1)NCC1(c2cccc(F)c2)CC1.I
• InChI: InChI=1S/C24H28FN5.HI/c1-26-23(29-18-24(11-12-24)20-8-5-9-21(25)16-20)28-13-10-22-27-14-15-30(22)17-19-6-3-2-4-7-19;/h2-9,14-16H,10-13,17-18H2,1H3,(H2,26,28,29);1H
• InChIKey: PUAIRHSBYLEGBL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	4.13
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-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (CID 111638085) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)NCC1(c2cccc(F)c2)CC1.I.

What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is PUAIRHSBYLEGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5.HI/c1-26-23(29-18-24(11-12-24)20-8-5-9-21(25)16-20)28-13-10-22-27-14-15-30(22)17-19-6-3-2-4-7-19;/h2-9,14-16H,10-13,17-18H2,1H3,(H2,26,28,29);1H.

What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 533.43 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111638085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).