1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine

C21H26N6O — CID 111664904

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111664904) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
• PubChem CID: 111664904
• Molecular Formula: C21H26N6O
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.22
• IUPAC Name: 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCC(O)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-23-21(24-11-10-19(28)18-6-4-3-5-7-18)26-15-17-8-9-20(25-14-17)27-13-12-22-16-27/h3-9,12-14,16,19,28H,2,10-11,15H2,1H3,(H2,23,24,26)
• InChIKey: ZMFQYTPVWSSDRZ-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 87.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine (CID 111664904) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCC(O)c1ccccc1.

What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?

The InChIKey is ZMFQYTPVWSSDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-2-23-21(24-11-10-19(28)18-6-4-3-5-7-18)26-15-17-8-9-20(25-14-17)27-13-12-22-16-27/h3-9,12-14,16,19,28H,2,10-11,15H2,1H3,(H2,23,24,26).

What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111664904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).