1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

C21H26N6O — CID 14660412

About 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 14660412) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
• PubChem CID: 14660412
• Molecular Formula: C21H26N6O
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.22
• IUPAC Name: 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
• SMILES: N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(O)cc1)c1ccccn1
• InChI: InChI=1S/C21H26N6O/c22-21(25-12-3-4-17-14-23-15-27-17)26-13-10-19(20-5-1-2-11-24-20)16-6-8-18(28)9-7-16/h1-2,5-9,11,14-15,19,28H,3-4,10,12-13H2,(H,23,27)(H3,22,25,26)
• InChIKey: PURJINCZJZSCOZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 112.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

The IUPAC name of 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 14660412) is 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

What is the SMILES notation for 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

The canonical SMILES for 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(O)cc1)c1ccccn1.

What is the InChIKey of 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

The InChIKey is PURJINCZJZSCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c22-21(25-12-3-4-17-14-23-15-27-17)26-13-10-19(20-5-1-2-11-24-20)16-6-8-18(28)9-7-16/h1-2,5-9,11,14-15,19,28H,3-4,10,12-13H2,(H,23,27)(H3,22,25,26).

What are the key properties of 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-hydroxyphenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 14660412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).