1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C22H35IN6 — CID 111386567

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111386567) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111386567
• Molecular Formula: C22H35IN6
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(Cn2ccnc2)c1.I
• InChI: InChI=1S/C22H34N6.HI/c1-19-7-12-27(13-8-19)11-4-9-25-22(23-2)26-16-20-5-3-6-21(15-20)17-28-14-10-24-18-28;/h3,5-6,10,14-15,18-19H,4,7-9,11-13,16-17H2,1-2H3,(H2,23,25,26);1H
• InChIKey: HCLZQMICQHJCQT-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111386567) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(Cn2ccnc2)c1.I.

What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is HCLZQMICQHJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-19-7-12-27(13-8-19)11-4-9-25-22(23-2)26-16-20-5-3-6-21(15-20)17-28-14-10-24-18-28;/h3,5-6,10,14-15,18-19H,4,7-9,11-13,16-17H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111386567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).