1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C19H27N7 — CID 111352474

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111352474) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111352474
• Molecular Formula: C19H27N7
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.23
• IUPAC Name: 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCn1ccnc1)NCCCn1c(C)nc2ccccc21
• InChI: InChI=1S/C19H27N7/c1-16-24-17-7-3-4-8-18(17)26(16)13-6-10-23-19(20-2)22-9-5-12-25-14-11-21-15-25/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3,(H2,20,22,23)
• InChIKey: CKVBUZJKLSKXGU-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111352474) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(\NCCCn1ccnc1)NCCCn1c(C)nc2ccccc21.

What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The InChIKey is CKVBUZJKLSKXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7/c1-16-24-17-7-3-4-8-18(17)26(16)13-6-10-23-19(20-2)22-9-5-12-25-14-11-21-15-25/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3,(H2,20,22,23).

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

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111352474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).