1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C21H27N5O2 — CID 111796485

About 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111796485) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111796485
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cc(OC)ccc1O
• InChI: InChI=1S/C21H27N5O2/c1-15-25-18-7-4-5-8-19(18)26(15)12-6-11-23-21(22-2)24-14-16-13-17(28-3)9-10-20(16)27/h4-5,7-10,13,27H,6,11-12,14H2,1-3H3,(H2,22,23,24)
• InChIKey: YPGZSINJHKBLJY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111796485) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cc(OC)ccc1O.

What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The InChIKey is YPGZSINJHKBLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-25-18-7-4-5-8-19(18)26(15)12-6-11-23-21(22-2)24-14-16-13-17(28-3)9-10-20(16)27/h4-5,7-10,13,27H,6,11-12,14H2,1-3H3,(H2,22,23,24).

What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111796485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).