1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C23H27N5O — CID 111555311

About 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111555311) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
• PubChem CID: 111555311
• Molecular Formula: C23H27N5O
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.22
• IUPAC Name: 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCc1ncc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C23H27N5O/c1-3-14-29-21-13-9-8-12-19(21)15-26-23(24-4-2)27-17-22-25-16-20(28-22)18-10-6-5-7-11-18/h3,5-13,16H,1,4,14-15,17H2,2H3,(H,25,28)(H2,24,26,27)
• InChIKey: UNKQHUGOJXJOLI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111555311) is 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCc1ncc(-c2ccccc2)[nH]1.

What is the InChIKey of 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?

The InChIKey is UNKQHUGOJXJOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-3-14-29-21-13-9-8-12-19(21)15-26-23(24-4-2)27-17-22-25-16-20(28-22)18-10-6-5-7-11-18/h3,5-13,16H,1,4,14-15,17H2,2H3,(H,25,28)(H2,24,26,27).

What are the key properties of 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?

1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 389.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111555311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).